NCBI Taxonomy: 85712

Angelica gigas (ncbi_taxid: 85712)

found 173 associated metabolites at species taxonomy rank level.

Ancestor: Angelica

Child Taxonomies: none taxonomy data.

Umbelliferone

7-Hydroxy-2H-1-benzopyran-2-one

C9H6O3 (162.0317)


Umbelliferone is a hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. It has a role as a fluorescent probe, a plant metabolite and a food component. Umbelliferone is a natural product found in Ficus septica, Artemisia ordosica, and other organisms with data available. See also: Chamomile (part of). Occurs widely in plants including Angelica subspecies Phytoalexin of infected sweet potato. Umbelliferone is found in many foods, some of which are macadamia nut, silver linden, quince, and capers. Umbelliferone is found in anise. Umbelliferone occurs widely in plants including Angelica species Phytoalexin of infected sweet potat A hydroxycoumarin that is coumarin substituted by a hydroxy group ay position 7. [Raw Data] CB220_Umbelliferone_pos_50eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_40eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_30eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_10eV_CB000077.txt [Raw Data] CB220_Umbelliferone_pos_20eV_CB000077.txt [Raw Data] CB220_Umbelliferone_neg_40eV_000039.txt [Raw Data] CB220_Umbelliferone_neg_10eV_000039.txt [Raw Data] CB220_Umbelliferone_neg_30eV_000039.txt [Raw Data] CB220_Umbelliferone_neg_20eV_000039.txt Umbelliferone. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=93-35-6 (retrieved 2024-07-12) (CAS RN: 93-35-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent. Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent.

   

Isoimperatorin

4-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one

C16H14O4 (270.0892)


Isoimperatorin is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Isoimperatorin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isoimperatorin can be found in a number of food items such as parsley, lime, wild celery, and parsnip, which makes isoimperatorin a potential biomarker for the consumption of these food products. Isoimperatorin is a non-carcinogenic (not listed by IARC) potentially toxic compound. If the compound has been ingested, rapid gastric lavage should be performed using 5\\\\% sodium bicarbonate. For skin contact, the skin should be washed with soap and water. If the compound has entered the eyes, they should be washed with large quantities of isotonic saline or water. In serious cases, atropine and/or pralidoxime should be administered. Anti-cholinergic drugs work to counteract the effects of excess acetylcholine and reactivate AChE. Atropine can be used as an antidote in conjunction with pralidoxime or other pyridinium oximes (such as trimedoxime or obidoxime), though the use of -oximes has been found to be of no benefit, or possibly harmful, in at least two meta-analyses. Atropine is a muscarinic antagonist, and thus blocks the action of acetylcholine peripherally (T3DB). D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM. Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM.

   

Marmesin

(2S)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one

C14H14O4 (246.0892)


Marmesin is a member of psoralens and a tertiary alcohol. 2-(2-Hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one is a natural product found in Zanthoxylum beecheyanum, Zanthoxylum arnottianum, and other organisms with data available. Nodakenetin is found in wild celery. Nodakenetin is a constituent of Angelica species Constituent of Angelica subspecies Nodakenetin is found in wild celery. (+)-marmesin is a marmesin. It is an enantiomer of a nodakenetin. Marmesin is a natural product found in Coronilla scorpioides, Clausena dunniana, and other organisms with data available. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. (+)-Marmesin. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=13849-08-6 (retrieved 2024-09-04) (CAS RN: 13849-08-6). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

   

L-Valine

(2S)-2-amino-3-methylbutanoic acid

C5H11NO2 (117.079)


L-valine is the L-enantiomer of valine. It has a role as a nutraceutical, a micronutrient, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyruvate family amino acid, a proteinogenic amino acid, a valine and a L-alpha-amino acid. It is a conjugate base of a L-valinium. It is a conjugate acid of a L-valinate. It is an enantiomer of a D-valine. It is a tautomer of a L-valine zwitterion. Valine is a branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and tissue repair. It is a precursor in the penicillin biosynthetic pathway. L-Valine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Valine is an aliphatic and extremely hydrophobic essential amino acid in humans related to leucine, Valine is found in many proteins, mostly in the interior of globular proteins helping to determine three-dimensional structure. A glycogenic amino acid, valine maintains mental vigor, muscle coordination, and emotional calm. Valine is obtained from soy, cheese, fish, meats and vegetables. Valine supplements are used for muscle growth, tissue repair, and energy. (NCI04) Valine (abbreviated as Val or V) is an -amino acid with the chemical formula HO2CCH(NH2)CH(CH3)2. It is named after the plant valerian. L-Valine is one of 20 proteinogenic amino acids. Its codons are GUU, GUC, GUA, and GUG. This essential amino acid is classified as nonpolar. Along with leucine and isoleucine, valine is a branched-chain amino acid. Branched chain amino acids (BCAA) are essential amino acids whose carbon structure is marked by a branch point. These three amino acids are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAA denotes valine, isoleucine and leucine which are branched chain essential amino acids. Despite their structural similarities, the branched amino acids have different metabolic routes, with valine going solely to carbohydrates, leucine solely to fats and isoleucine to both. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt; aromatic amino acids (AAA) tyrosine, tryptophan and phenylalanine, as well as methionine are increased in these conditions. Valine in particular, has been established as a useful supplemental therapy to the ailing liver. All the BCAA probably compete with AAA for absorption into the brain. Supplemental BCAA with vitamin B6 and zinc help normalize the BCAA:AAA ratio. In sickle-cell disease, valine substitutes for the hydrophilic amino acid glutamic acid in hemoglobin. Because valine is hydrophobic, the hemoglobin does not fold correctly. Valine is an essential amino acid, hence it must be ingested, usually as a component of proteins. A branched-chain essential amino acid that has stimulant activity. It promotes muscle growth and ... Valine (Val) or L-valine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (‚ÄìNH2) and carboxyl (‚ÄìCOOH) functional groups, along with a side chain (R group) specific to each amino acid. L-valine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Valine is found in all organisms ranging from bacteria to plants to animals. It is classified as a non-polar, uncharged (at physiological pH) aliphatic amino acid. Valine was first isolated from casein in 1901 by Hermann Emil Fischer. The name valine comes from valeric acid, which in turn is named after the plant valerian due to the presence of valine in the roots of the plant. Valine is essential in humans, meaning the body cannot synthesize it, and it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. L-valine is a branched chain amino acid (BCAA). The BCAAs consist of leucine, valine and isoleucine (and occasionally threonine). BCAAs are essential amino acids whose carbon structure is marked by a branch point at the beta-carbon position. BCAAs are critical to human life and are particularly involved in stress, energy and muscle metabolism. BCAA supplementation as therapy, both oral and intravenous, in human health and disease holds great promise. BCAAs have different metabolic routes, with valine going solely to carbohydrates (glucogenic), leucine solely to fats (ketogenic) and isoleucine being both a glucogenic and a ketogenic amino acid. The different metabolism accounts for different requirements for these essential amino acids in humans: 12 mg/kg, 14 mg/kg and 16 mg/kg of valine, leucine and isoleucine respectively. Like other branched-chain amino acids, the catabolism of valine starts with the removal of the amino group by transamination, giving alpha-ketoisovalerate, an alpha-keto acid, which is converted to isobutyryl-CoA through oxidative decarboxylation by the branched-chain Œ±-ketoacid dehydrogenase complex. This is further oxidised and rearranged to succinyl-CoA, which can enter the citric acid cycle. Furthermore, these amino acids have different deficiency symptoms. Valine deficiency is marked by neurological defects in the brain, while isoleucine deficiency is marked by muscle tremors. Many types of inborn errors of BCAA metabolism exist, and are marked by various abnormalities. The most common form is the maple syrup urine disease, marked by a characteristic urinary odor. Other abnormalities are associated with a wide range of symptoms, such as mental retardation, ataxia, hypoglycemia, spinal muscle atrophy, rash, vomiting and excessive muscle movement. Most forms of BCAA metabolism errors are corrected by dietary restriction of BCAA and at least one form is correctable by supplementation with 10 mg of biotin daily. BCAA are decreased in patients with liver disease, such as hepatitis, hepatic coma, cirrhosis, extrahepatic biliary atresia or portacaval shunt. Valine in particular, has been established as a useful supplemental therapy to the ailing liver. Valine, like other branched-chain amino acids, is associated with insulin resistance: higher levels of valine are observed in the blood of diabetic mice, rats, and humans (PMID: 25287287). Mice fed a valine deprivation diet for one day have improved insulin sensitivity and feeding of a valine deprivation diet for one week significantly decreases blood glucose levels (PMID: 24684822). In diet-induced obese and insulin resistant mice, a diet with decreased levels of valine and the other branched-chain amino acids results in reduced adiposity and improved insulin sensitivity (PMID: 29266268). In sickle-cell disease, valine substitutes for the hydrophilic amino acid glutamic acid in hemoglobin. Because valine ... L-valine, also known as (2s)-2-amino-3-methylbutanoic acid or L-(+)-alpha-aminoisovaleric acid, belongs to valine and derivatives class of compounds. Those are compounds containing valine or a derivative thereof resulting from reaction of valine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. L-valine is soluble (in water) and a moderately acidic compound (based on its pKa). L-valine can be found in watermelon, which makes L-valine a potential biomarker for the consumption of this food product. L-valine can be found primarily in most biofluids, including cerebrospinal fluid (CSF), breast milk, urine, and blood, as well as in human epidermis and fibroblasts tissues. L-valine exists in all living species, ranging from bacteria to humans. In humans, L-valine is involved in several metabolic pathways, some of which include streptomycin action pathway, tetracycline action pathway, methacycline action pathway, and kanamycin action pathway. L-valine is also involved in several metabolic disorders, some of which include methylmalonic aciduria due to cobalamin-related disorders, 3-methylglutaconic aciduria type III, isovaleric aciduria, and methylmalonic aciduria. Moreover, L-valine is found to be associated with schizophrenia, alzheimers disease, paraquat poisoning, and hypervalinemia. L-valine is a non-carcinogenic (not listed by IARC) potentially toxic compound. Valine (abbreviated as Val or V) is an α-amino acid that is used in the biosynthesis of proteins. It contains an α-amino group (which is in the protonated −NH3+ form under biological conditions), an α-carboxylic acid group (which is in the deprotonated −COO− form under biological conditions), and a side chain isopropyl group, making it a non-polar aliphatic amino acid. It is essential in humans, meaning the body cannot synthesize it: it must be obtained from the diet. Human dietary sources are foods that contain protein, such as meats, dairy products, soy products, beans and legumes. In the genetic code it is encoded by all codons starting with GU, namely GUU, GUC, GUA, and GUG (Applies to Valine, Leucine and Isoleucine)
This group of essential amino acids are identified as the branched-chain amino acids, BCAAs. Because this arrangement of carbon atoms cannot be made by humans, these amino acids are an essential element in the diet. The catabolism of all three compounds initiates in muscle and yields NADH and FADH2 which can be utilized for ATP generation. The catabolism of all three of these amino acids uses the same enzymes in the first two steps. The first step in each case is a transamination using a single BCAA aminotransferase, with a-ketoglutarate as amine acceptor. As a result, three different a-keto acids are produced and are oxidized using a common branched-chain a-keto acid dehydrogenase, yielding the three different CoA derivatives. Subsequently the metabolic pathways diverge, producing many intermediates.
The principal product from valine is propionylCoA, the glucogenic precursor of succinyl-CoA. Isoleucine catabolism terminates with production of acetylCoA and propionylCoA; thus isoleucine is both glucogenic and ketogenic. Leucine gives rise to acetylCoA and acetoacetylCoA, and is thus classified as strictly ketogenic.
There are a number of genetic diseases associated with faulty catabolism of the BCAAs. The most common defect is in the branched-chain a-keto acid dehydrogenase. Since there is only one dehydrogenase enzyme for all three amino acids, all three a-keto acids accumulate and are excreted in the urine. The disease is known as Maple syrup urine disease because of the characteristic odor of the urine in afflicted individuals. Mental retardation in these cases is extensive. Unfortunately, since these are essential amino acids, they cannot be heavily restricted in the diet; ultimately, the life of afflicted individuals is short and development is abnormal The main neurological pr... L-Valine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=7004-03-7 (retrieved 2024-06-29) (CAS RN: 72-18-4). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Valine (Valine) is a new nonlinear semiorganic material[1]. L-Valine (Valine) is a new nonlinear semiorganic material[1].

   

Marmesin galactoside

(R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one

C20H24O9 (408.142)


Nodakenin is a furanocoumarin. Nodakenin is a natural product found in Hansenia forbesii, Rhodiola rosea, and other organisms with data available. Marmesin galactoside is found in herbs and spices. Marmesin galactoside is a constituent of Murraya koenigii (curry leaf tree). Constituent of Murraya koenigii (curry leaf tree). Marmesin galactoside is found in herbs and spices. Nodakenin is a major coumarin glucoside in the root of Angelica decusiva. Nodakenin inhibits acetylcholinesterase (AChE) activity with an IC50 of 84.7 μM[1][2]. Nodakenin is a major coumarin glucoside in the root of Angelica decusiva. Nodakenin inhibits acetylcholinesterase (AChE) activity with an IC50 of 84.7 μM[1][2].

   

(S)-3-Butyl-1(3H)-isobenzofuranone

3-Butylphthalide pound>>3-n-Butylphthalide

C12H14O2 (190.0994)


Butylphthalide is a member of benzofurans. Butylphthalide has been used in trials studying the prevention of Restenosis. Butylphthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery Seed (part of); Angelica sinensis root oil (part of). Potential nutriceutical. 3-Butyl-1(3H)-isobenzofuranone is found in many foods, some of which are dill, parsley, lovage, and wild celery. C78274 - Agent Affecting Cardiovascular System > C270 - Antihypertensive Agent D002491 - Central Nervous System Agents > D018696 - Neuroprotective Agents 3-Butyl-1(3H)-isobenzofuranone is found in dill. Potential nutriceutical. D006401 - Hematologic Agents > D010975 - Platelet Aggregation Inhibitors D020011 - Protective Agents Butylphthalide (3-n-Butylphthalide) is an active molecule against cerebral ischemia. It was originally isolated from celery species and has been shown to be effective in stroke animal models. Butylphthalide (3-n-Butylphthalide) is an active molecule against cerebral ischemia. It was originally isolated from celery species and has been shown to be effective in stroke animal models.

   

Decursin

CROTONIC ACID, 3-METHYL-, ESTER WITH 7,8-DIHYDRO-7-HYDROXY-8,8-DIMETHYL-2H,6H-BENZO(1,2-B:5,4-B)DIPYRAN-2-ONE, (+)-

C19H20O5 (328.1311)


Decursin is a member of coumarins. Decursin is a natural product found in Scutellaria lateriflora, Angelica glauca, and other organisms with data available. See also: Angelica gigas root (part of). D020536 - Enzyme Activators Decursinol angelate is a natural product found in Angelica glauca and Angelica gigas with data available. See also: Angelica gigas root (part of). Decursin ((+)-Decursin) is a potent anti-tumor agent. Decursin also is a cytotoxic agent and a potent protein kinase C activator. Decursin induces apoptosis and cell cycle arrest at G1 phase. Decursin decreases the expression of CDK2, CDK4, CDK6, cyclin D1 protein at 48 h. Decursin inhibits cell proliferation and migration. Decursin shows anti-tumor, anti-inflammatory and analgesic activities[1][2][3][4]. Decursin ((+)-Decursin) is a potent anti-tumor agent. Decursin also is a cytotoxic agent and a potent protein kinase C activator. Decursin induces apoptosis and cell cycle arrest at G1 phase. Decursin decreases the expression of CDK2, CDK4, CDK6, cyclin D1 protein at 48 h. Decursin inhibits cell proliferation and migration. Decursin shows anti-tumor, anti-inflammatory and analgesic activities[1][2][3][4]. Decursinol angelate, a cytotoxic and protein kinase C (PKC) activating agent from the root of Angelica gigas, possesses anti-tumor and anti-inflammatory activities[1][2].

   

L-Threonine

(2S,3R)-2-amino-3-hydroxybutanoic acid

C4H9NO3 (119.0582)


L-threonine is an optically active form of threonine having L-configuration. It has a role as a nutraceutical, a micronutrient, a Saccharomyces cerevisiae metabolite, a plant metabolite, an Escherichia coli metabolite, a human metabolite, an algal metabolite and a mouse metabolite. It is an aspartate family amino acid, a proteinogenic amino acid, a threonine and a L-alpha-amino acid. It is a conjugate base of a L-threoninium. It is a conjugate acid of a L-threoninate. It is an enantiomer of a D-threonine. It is a tautomer of a L-threonine zwitterion. An essential amino acid occurring naturally in the L-form, which is the active form. It is found in eggs, milk, gelatin, and other proteins. L-Threonine is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Threonine is an essential amino acid in humans (provided by food), Threonine is an important residue of many proteins, such as tooth enamel, collagen, and elastin. An important amino acid for the nervous system, threonine also plays an important role in porphyrin and fat metabolism and prevents fat buildup in the liver. Useful with intestinal disorders and indigestion, threonine has also been used to alleviate anxiety and mild depression. (NCI04) Threonine is an essential amino acid in humans. It is abundant in human plasma, particularly in newborns. Severe deficiency of threonine causes neurological dysfunction and lameness in experimental animals. Threonine is an immunostimulant which promotes the growth of thymus gland. It also can probably promote cell immune defense function. This amino acid has been useful in the treatment of genetic spasticity disorders and multiple sclerosis at a dose of 1 gram daily. It is highly concentrated in meat products, cottage cheese and wheat germ. The threonine content of most of the infant formulas currently on the market is approximately 20\\\\\\% higher than the threonine concentration in human milk. Due to this high threonine content the plasma threonine concentrations are up to twice as high in premature infants fed these formulas than in infants fed human milk. The whey proteins which are used for infant formulas are sweet whey proteins. Sweet whey results from cheese production. Threonine catabolism in mammals appears to be due primarily (70-80\\\\\\%) to the activity of threonine dehydrogenase (EC 1.1.1.103) that oxidizes threonine to 2-amino-3-oxobutyrate, which forms glycine and acetyl CoA, whereas threonine dehydratase (EC 4.2.1.16) that catabolizes threonine into 2-oxobutyrate and ammonia, is significantly less active. Increasing the threonine plasma concentrations leads to accumulation of threonine and glycine in the brain. Such accumulation affects the neurotransmitter balance which may have consequences for the brain development during early postnatal life. Thus, excessive threonine intake during infant feeding should be avoided. (A3450). An essential amino acid occurring naturally in the L-form, which is the active form. It is found in eggs, milk, gelatin, and other proteins. See also: Amlisimod (monomer of) ... View More ... Threonine (Thr) or L-threonine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-threonine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Threonine is found in all organisms ranging from bacteria to plants to animals. It is classified as a polar, uncharged (at physiological pH), aliphatic amino acid. Threonine is sometimes considered as a branched chain amino acid. Threonine was actually the last of the 20 amino acids to be discovered (in 1938). It was named threonine because it was similar in structure to threonic acid, a four-carbon monosaccharide. Threonine is an essential amino acid in humans, meaning the body cannot synthesize it and that it must be obtained from the diet. Foods high in threonine include cottage cheese, poultry, fish, meat, lentils, black turtle bean and sesame seeds. Adult humans require about 20 mg/kg body weight/day. In plants and microorganisms, threonine is synthesized from aspartic acid via alpha-aspartyl-semialdehyde and homoserine. In proteins, the threonine residue is susceptible to numerous posttranslational modifications. The hydroxyl side-chain can undergo O-linked glycosylation and phosphorylation through the action of a threonine kinase. Threonine is abundant in human plasma, particularly in newborns. Severe deficiency of threonine causes neurological dysfunction and lameness in experimental animals. Threonine is an immunostimulant which promotes the growth of thymus gland. It also can probably promote cell immune defense function. The threonine content of most of the infant formulas currently on the market is approximately 20\\\\\\% higher than the threonine concentration in human milk. Due to this high threonine content the plasma threonine concentrations are up to twice as high in premature infants fed these formulas than in infants fed human milk. The whey proteins which are used for infant formulas are sweet whey proteins. Sweet whey results from cheese production. Increasing the threonine plasma concentrations leads to accumulation of threonine and glycine in the brain. Such accumulation affects the neurotransmitter balance which may have consequences for the brain development during early postnatal life. Thus, excessive threonine intake during infant feeding should be avoided. (PMID 9853925). Threonine is metabolized in at least two ways. In many animals it is converted to pyruvate via threonine dehydrogenase. An intermediate in this pathway can undergo thiolysis with CoA to produce acetyl-CoA and glycine. In humans the gene for threonine dehydrogenase is an inactive pseudogene, so threonine is converted to alpha-ketobutyrate. From wide variety of protein hydrolysates. Dietary supplement, nutrient L-Threonine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=72-19-5 (retrieved 2024-07-01) (CAS RN: 72-19-5). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). DL-Threonine, an essential amino acid, has the potential to treat hypostatic leg ulceration[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1].

   

Senkyunolide

1(3H)-Isobenzofuranone, 3-butyl-4,5-dihydro-, (3S)-

C12H16O2 (192.115)


Senkyunolide is a member of 2-benzofurans. Senkyunolide A is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. See also: Celery (part of); Scutellaria baicalensis Root (part of); Angelica acutiloba Root (part of) ... View More ... Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2]. Senkyunolide A, isolated from Ligusticum chuanxiong Hort, has cytoprotective and antiproliferative activities. Anti-tumor activity[1][2].

   

Chlorogenic acid

Chlorogenic acid (constituent of echinacea angustifolia root, echinacea pallida root, echinacea purpurea root and echinacea purpurea aerial parts)

C16H18O9 (354.0951)


Chlorogenic acid is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. It has a role as a plant metabolite and a food component. It is a cinnamate ester and a tannin. It is functionally related to a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a chlorogenate. Chlorogenic Acid has been used in trials studying the treatment of Advanced Cancer and Impaired Glucose Tolerance. Chlorogenic Acid is a natural product found in Pavetta indica, Fragaria nipponica, and other organisms with data available. Chlorogenic Acid is a polyphenol and the ester of caffeic acid and quinic acid that is found in coffee and black tea, with potential antioxidant and chemopreventive activities. Chlorogenic acid scavenges free radicals, which inhibits DNA damage and may protect against the induction of carcinogenesis. In addition, this agent may upregulate the expression of genes involved in the activation of the immune system and enhances activation and proliferation of cytotoxic T-lymphocytes, macrophages, and natural killer cells. Chlorogenic acid also inhibits the activity of matrix metalloproteinases. A naturally occurring phenolic acid which is a carcinogenic inhibitor. It has also been shown to prevent paraquat-induced oxidative stress in rats. (From J Chromatogr A 1996;741(2):223-31; Biosci Biotechnol Biochem 1996;60(5):765-68). See also: Arctium lappa Root (part of); Cynara scolymus leaf (part of); Lonicera japonica flower (part of) ... View More ... Chlorogenic acid is an ester of caffeic acid and quinic acid. Chlorogenic acid is the major polyphenolic compound in coffee, isolated from the leaves and fruits of dicotyledonous plants. This compound, long known as an antioxidant, also slows the release of glucose into the bloodstream after a meal. Coffee is a complex mixture of chemicals that provides significant amounts of chlorogenic acid. The chlorogenic acid content of a 200 ml (7-oz) cup of coffee has been reported to range from 70-350 mg, which would provide about 35-175 mg of caffeic acid. The results of epidemiological research suggest that coffee consumption may help prevent several chronic diseases, including type 2 diabetes mellitus, Parkinsons disease and liver disease (cirrhosis and hepatocellular carcinoma). Most prospective cohort studies have not found coffee consumption to be associated with significantly increased cardiovascular disease risk. However, coffee consumption is associated with increases in several cardiovascular disease risk factors, including blood pressure and plasma homocysteine. At present, there is little evidence that coffee consumption increases the risk of cancer. (PMID:16507475, 17368041). A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 3-hydroxy group of quinic acid. It is an intermediate metabolite in the biosynthesis of lignin. [Raw Data] CBA08_Chlorogenic-aci_pos_10eV_1-1_01_209.txt [Raw Data] CBA08_Chlorogenic-aci_neg_30eV_1-1_01_218.txt [Raw Data] CBA08_Chlorogenic-aci_neg_20eV_1-1_01_217.txt [Raw Data] CBA08_Chlorogenic-aci_pos_30eV_1-1_01_211.txt [Raw Data] CBA08_Chlorogenic-aci_neg_40eV_1-1_01_219.txt [Raw Data] CBA08_Chlorogenic-aci_pos_20eV_1-1_01_210.txt [Raw Data] CBA08_Chlorogenic-aci_pos_50eV_1-1_01_213.txt [Raw Data] CBA08_Chlorogenic-aci_neg_50eV_1-1_01_220.txt [Raw Data] CBA08_Chlorogenic-aci_neg_10eV_1-1_01_216.txt [Raw Data] CBA08_Chlorogenic-aci_pos_40eV_1-1_01_212.txt Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb. It is an orally active antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension compound[1][2][3]. Chlorogenic acid is a major phenolic compound in Lonicera japonica Thunb.. It plays several important and therapeutic roles such as antioxidant activity, antibacterial, hepatoprotective, cardioprotective, anti-inflammatory, antipyretic, neuroprotective, anti-obesity, antiviral, anti-microbial, anti-hypertension.

   

L-Proline

pyrrolidine-2-carboxylic acid

C5H9NO2 (115.0633)


Proline (Pro), also known as L-proline is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. Proline is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Proline is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. Proline is derived from the amino acid L-glutamate in which glutamate-5-semialdehyde is first formed by glutamate 5-kinase and glutamate-5-semialdehyde dehydrogenase (which requires NADH or NADPH). This semialdehyde can then either spontaneously cyclize to form 1-pyrroline-5-carboxylic acid, which is reduced to proline by pyrroline-5-carboxylate reductase, or turned into ornithine by ornithine aminotransferase, followed by cyclization by ornithine cyclodeaminase to form proline. L-Proline has been found to act as a weak agonist of the glycine receptor and of both NMDA and non-NMDA ionotropic glutamate receptors. It has been proposed to be a potential endogenous excitotoxin/neurotoxin. Studies in rats have shown that when injected into the brain, proline non-selectively destroys pyramidal and granule cells (PMID: 3409032 ). Therefore, under certain conditions proline can act as a neurotoxin and a metabotoxin. A neurotoxin causes damage to nerve cells and nerve tissues. A metabotoxin is an endogenously produced metabolite that causes adverse health effects at chronically high levels. Chronically high levels of proline are associated with at least five inborn errors of metabolism, including hyperprolinemia type I, hyperprolinemia type II, iminoglycinuria, prolinemia type II, and pyruvate carboxylase deficiency. People with hyperprolinemia type I often do not show any symptoms even though they have proline levels in their blood between 3 and 10 times the normal level. Some individuals with hyperprolinemia type I exhibit seizures, intellectual disability, or other neurological or psychiatric problems. Hyperprolinemia type II results in proline levels in the blood between 10 and 15 times higher than normal, and high levels of a related compound called pyrroline-5-carboxylate. Hyperprolinemia type II has signs and symptoms that vary in severity and is more likely than type I to involve seizures or intellectual disability. L-proline is pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. It has a role as a micronutrient, a nutraceutical, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and a member of compatible osmolytes. It is a glutamine family amino acid, a proteinogenic amino acid, a proline and a L-alpha-amino acid. It is a conjugate base of a L-prolinium. It is a conjugate acid of a L-prolinate. It is an enantiomer of a D-proline. It is a tautomer of a L-proline zwitterion. Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. L-Proline is a metabolite found in or produced by Escherichia coli (strain K12, MG1655). Proline is a cyclic, nonessential amino acid (actually, an imino acid) in humans (synthesized from glutamic acid and other amino acids), Proline is a constituent of many proteins. Found in high concentrations in collagen, proline constitutes almost a third of the residues. Collagen is the main supportive protein of skin, tendons, bones, and connective tissue and promotes their health and healing. (NCI04) L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. Proline is sometimes called an imino acid, although the IUPAC definition of an imine requires a carbon-nitrogen double bond. Proline is a non-essential amino acid that is synthesized from glutamic acid. It is an essential component of collagen and is important for proper functioning of joints and tendons. A non-essential amino acid that is synthesized from GLUTAMIC ACID. It is an essential component of COLLAGEN and is important for proper functioning of joints and tendons. Pyrrolidine in which the pro-S hydrogen at position 2 is substituted by a carboxylic acid group. L-Proline is the only one of the twenty DNA-encoded amino acids which has a secondary amino group alpha to the carboxyl group. It is an essential component of collagen and is important for proper functioning of joints and tendons. It also helps maintain and strengthen heart muscles. Flavouring ingredient; dietary supplement L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.

   

Ferulic acid

(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

C10H10O4 (194.0579)


trans-Ferulic acid is a highly abundant phenolic phytochemical which is present in plant cell walls. Ferulic acid is a phenolic acid that can be absorbed by the small intestine and excreted through the urine. It is one of the most abundant phenolic acids in plants, varying from 5 g/kg in wheat bran to 9 g/kg in sugar-beet pulp and 50 g/kg in corn kernel. It occurs primarily in seeds and leaves both in its free form (albeit rarely) and covalently linked to lignin and other biopolymers. It is usually found as ester cross-links with polysaccharides in the cell wall, such as arabinoxylans in grasses, pectin in spinach and sugar beet, and xyloglucans in bamboo. It also can cross-link with proteins. Due to its phenolic nucleus and an extended side chain conjugation (carbohydrates and proteins), it readily forms a resonance-stabilized phenoxy radical which accounts for its potent antioxidant potential. Food supplementation with curcumin and ferulic acid is considered a nutritional approach to reducing oxidative damage and amyloid pathology in Alzheimer disease (PMID:17127365, 1398220, 15453708, 9878519). Ferulic acid can be found in Pseudomonas and Saccharomyces (PMID:8395165). Ferulic acid is a ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. It has a role as an antioxidant, a MALDI matrix material, a plant metabolite, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It is a conjugate acid of a ferulate. Ferulic acid is a natural product found in Haplophyllum griffithianum, Visnea mocanera, and other organisms with data available. Ferulic acid is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Angelica sinensis root (part of). Widely distributed in plants, first isolated from Ferula foetida (asafoetida). Antioxidant used to inhibit oxidn. of fats, pastry products, etc. Antifungal agent used to prevent fruit spoilage. trans-Ferulic acid is found in many foods, some of which are deerberry, peach, shea tree, and common bean. A ferulic acid consisting of trans-cinnamic acid bearing methoxy and hydroxy substituents at positions 3 and 4 respectively on the phenyl ring. D018373 - Peripheral Nervous System Agents > D018689 - Sensory System Agents D005765 - Gastrointestinal Agents > D002756 - Cholagogues and Choleretics D002317 - Cardiovascular Agents > D000959 - Antihypertensive Agents D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents D002491 - Central Nervous System Agents > D000700 - Analgesics D000975 - Antioxidants > D016166 - Free Radical Scavengers D006401 - Hematologic Agents > D000925 - Anticoagulants D020011 - Protective Agents > D000975 - Antioxidants D000893 - Anti-Inflammatory Agents D018501 - Antirheumatic Agents Acquisition and generation of the data is financially supported in part by CREST/JST. KEIO_ID H074 (E)-Ferulic acid is a isomer of Ferulic acid which is an aromatic compound, abundant in plant cell walls. (E)-Ferulic acid causes the phosphorylation of β-catenin, resulting in proteasomal degradation of β-catenin and increases the expression of pro-apoptotic factor Bax and decreases the expression of pro-survival factor survivin. (E)-Ferulic acid shows a potent ability to remove reactive oxygen species (ROS) and inhibits lipid peroxidation. (E)-Ferulic acid exerts both anti-proliferation and anti-migration effects in the human lung cancer cell line H1299[1]. (E)-Ferulic acid is a isomer of Ferulic acid which is an aromatic compound, abundant in plant cell walls. (E)-Ferulic acid causes the phosphorylation of β-catenin, resulting in proteasomal degradation of β-catenin and increases the expression of pro-apoptotic factor Bax and decreases the expression of pro-survival factor survivin. (E)-Ferulic acid shows a potent ability to remove reactive oxygen species (ROS) and inhibits lipid peroxidation. (E)-Ferulic acid exerts both anti-proliferation and anti-migration effects in the human lung cancer cell line H1299[1]. Ferulic acid is a novel fibroblast growth factor receptor 1 (FGFR1) inhibitor with IC50s of 3.78 and 12.5 μM for FGFR1 and FGFR2, respectively. Ferulic acid is a novel fibroblast growth factor receptor 1 (FGFR1) inhibitor with IC50s of 3.78 and 12.5 μM for FGFR1 and FGFR2, respectively.

   

3-Butylidene-1(3H)-isobenzofuranone

InChI=1/C12H12O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-8H,2-3H2,1H3/b11-8

C12H12O2 (188.0837)


(Z)-3-butylidenephthalide is a gamma-lactone that is phthalide substituted by a butylidene group at position 3. Isolated from Ligusticum porteri, it exhibits hypoglycemic activity. It has a role as a metabolite, a hypoglycemic agent and an EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is a member of 2-benzofurans and a gamma-lactone. It is functionally related to a 2-benzofuran-1(3H)-one. Butylidenephthalide is a natural product found in Ligusticum striatum, Angelica sinensis, and other organisms with data available. (Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

Bergapten

4-methoxyfuro[3,2-g]chromen-7-one

C12H8O4 (216.0423)


Bergapten, also known as O-methylbergaptol or heraclin, belongs to the class of organic compounds known as 5-methoxypsoralens. These are psoralens containing a methoxy group attached at the C5 position of the psoralen group. Bergapten is found, on average, in the highest concentration within a few different foods, such as anises, figs, and parsnips and in a lower concentration in carrots, fennels, and celery stalks. Bergapten has also been detected, but not quantified, in several different foods, such as coconuts, pepper (c. frutescens), corianders, sesbania flowers, and cardamoms. This could make bergapten a potential biomarker for the consumption of these foods. It is also found in rose hip, sweet marjoram, greenthread tea, and tartary buckwheat. Bergapten is a potentially toxic compound. Bergapten is a major constituent of bergamot oil (Citrus bergamia). Present in celery, especially the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. Bergapten was under investigation in clinical trial NCT00533195 "Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis". Grayish-white microcrystalline powder or yellow fluffy solid. (NTP, 1992) 5-methoxypsoralen is a 5-methoxyfurocoumarin that is psoralen substituted by a methoxy group at position 5. It has a role as a hepatoprotective agent and a plant metabolite. It is a member of psoralens, a 5-methoxyfurocoumarin and an organic heterotricyclic compound. It is functionally related to a psoralen. Bergapten is under investigation in clinical trial NCT00533195 (Comparison of UVA1 Phototherapy Versus Photochemotherapy for Patients With Severe Generalized Atopic Dermatitis). Bergapten is a natural product found in Ficus auriculata, Ficus virens, and other organisms with data available. A linear furanocoumarin that has phototoxic and anti-inflammatory properties, with effects similar to METHOXSALEN. It is used in PUVA THERAPY for the treatment of PSORIASIS. See also: Parsley (part of); Anise (part of); Angelica archangelica root (part of) ... View More ... Bergapten is a major constituent of bergamot oil (Citrus bergamia). Present in celery, esp. the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. It is also found in rose hip, sweet marjoram, greenthread tea, and tartary buckwheat. D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8020; ORIGINAL_PRECURSOR_SCAN_NO 8017 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8002; ORIGINAL_PRECURSOR_SCAN_NO 8000 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7952; ORIGINAL_PRECURSOR_SCAN_NO 7950 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 7968; ORIGINAL_PRECURSOR_SCAN_NO 7967 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8005; ORIGINAL_PRECURSOR_SCAN_NO 8002 CONFIDENCE standard compound; INTERNAL_ID 1068; DATASET 20200303_ENTACT_RP_MIX503; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 8376; ORIGINAL_PRECURSOR_SCAN_NO 8372 [Raw Data] CBA84_Bergapten_pos_20eV.txt [Raw Data] CBA84_Bergapten_pos_10eV.txt [Raw Data] CBA84_Bergapten_pos_30eV.txt [Raw Data] CBA84_Bergapten_pos_40eV.txt [Raw Data] CBA84_Bergapten_pos_50eV.txt Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.

   

Diosmin

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

C28H32O15 (608.1741)


Isolated from parsley. Diosmetin 7-rutinoside is found in many foods, some of which are sweet orange, spearmint, rosemary, and peppermint. C - Cardiovascular system > C05 - Vasoprotectives > C05C - Capillary stabilizing agents > C05CA - Bioflavonoids Diosmin is found in green vegetables. Diosmin is isolated from parsle C26170 - Protective Agent > C275 - Antioxidant > C306 - Bioflavonoid Diosmin is a disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and an anti-inflammatory agent. It is a glycosyloxyflavone, a rutinoside, a disaccharide derivative, a monomethoxyflavone and a dihydroxyflavanone. It is functionally related to a diosmetin. Chronic venous insufficiency is a common condition the western population. Compression and pharmacotherapy are frequently used to manage chronic venous insufficiency, improving circulation and symptoms of venous disease. Diosmin is a bioflavonoid isolated from various plants or synthesized from [hesperidin]. It is used for the improvement of capillary fragility or venous insufficiency, including chronic venous insufficiency (CVI) and hemorrhoids. Diosmin is widely available over-the-counter and demonstrates a favourable a favorable safety profile. Diosmin is a natural product found in Asyneuma argutum, Citrus hystrix, and other organisms with data available. A bioflavonoid that strengthens vascular walls. See also: Agathosma betulina leaf (part of). [Raw Data] CBA89_Diosmin_neg_50eV.txt [Raw Data] CBA89_Diosmin_pos_10eV.txt [Raw Data] CBA89_Diosmin_neg_20eV.txt [Raw Data] CBA89_Diosmin_pos_50eV.txt [Raw Data] CBA89_Diosmin_neg_30eV.txt [Raw Data] CBA89_Diosmin_neg_40eV.txt [Raw Data] CBA89_Diosmin_pos_30eV.txt [Raw Data] CBA89_Diosmin_neg_10eV.txt [Raw Data] CBA89_Diosmin_pos_20eV.txt [Raw Data] CBA89_Diosmin_pos_40eV.txt Diosmin is a flavonoid found in a variety of citrus fruits and also an agonist of the aryl hydrocarbon receptor (AhR). Diosmin is a flavonoid found in a variety of citrus fruits and also an agonist of the aryl hydrocarbon receptor (AhR).

   

Methoxsalen

Methoxsalen, United States Pharmacopeia (USP) Reference Standard

C12H8O4 (216.0423)


8-methoxypsoralen is an odorless white to cream-colored crystalline solid. Bitter taste followed by tingling sensation. (NTP, 1992) Methoxsalen is a member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. It has a role as a dermatologic drug, an antineoplastic agent, a photosensitizing agent, a cross-linking reagent and a plant metabolite. It is a member of psoralens and an aromatic ether. It is functionally related to a psoralen. A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA adducts in the presence of ultraviolet A irradiation. Methoxsalen is a Photoactivated Radical Generator and Psoralen. The mechanism of action of methoxsalen is as a Photoabsorption. The physiologic effect of methoxsalen is by means of Photosensitizing Activity. Methoxsalen is a natural product found in Ammi visnaga, Zanthoxylum mayu, and other organisms with data available. Methoxsalen is a naturally occurring substance isolated from the seeds of the plant Ammi majus with photoactivating properties. As a member of the family of compounds known as psoralens or furocoumarins, methoxsalens exact mechanism of action is unknown; upon photoactivation, methoxsalen has been observed to bind covalently to and crosslink DNA. (NCI04) Methoxsalen is only found in individuals that have used or taken this drug. It is a naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA adducts in the presence of ultraviolet A irradiation. After activation Methoxsalen binds preferentially to the guanine and cytosine moieties of DNA, leading to cross-linking of DNA, thus inhibiting DNA synthesis and function. A naturally occurring furocoumarin compound found in several species of plants, including Psoralea corylifolia. It is a photoactive substance that forms DNA ADDUCTS in the presence of ultraviolet A irradiation. See also: Angelica archangelica root (part of); Ammi majus seed (part of); Angelica keiskei top (part of) ... View More ... Methoxsalen, also known as oxsoralen or 8-methoxypsoralen, belongs to the class of organic compounds known as 8-methoxypsoralens. These are psoralens containing a methoxy group attached at the C8 position of the psoralen group. Methoxsalen is a drug which is used for the treatment of psoriasis and vitiligo. Methoxsalen is a bitter tasting compound. Methoxsalen is found, on average, in the highest concentration within a few different foods, such as parsnips, parsley, and celery stalks and in a lower concentration in wild carrots, carrots, and fennels. Methoxsalen has also been detected, but not quantified, in several different foods, such as figs, green vegetables, corianders, dills, and fruits. Methoxsalen is a potentially toxic compound. A member of the class of psoralens that is 7H-furo[3,2-g]chromen-7-one in which the 9 position is substituted by a methoxy group. It is a constituent of the fruits of Ammi majus. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered topically or orally in conjunction with UV-A for phototherapy treatment of vitiligo and severe psoriasis. Present in celery, especies the outer leaves, and other common grocery vegetables. Implicated in photodermatitis among grocery workers. Isolated from Aegle marmelos (bael) D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent C1420 - Photosensitizing Agent D003879 - Dermatologic Agents [Raw Data] CBA87_Xanthotoxin_pos_20eV.txt [Raw Data] CBA87_Xanthotoxin_pos_30eV.txt [Raw Data] CBA87_Xanthotoxin_pos_40eV.txt [Raw Data] CBA87_Xanthotoxin_pos_10eV.txt [Raw Data] CBA87_Xanthotoxin_pos_50eV.txt Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor. Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor.

   

demethylsuberosin

2H-1-Benzopyran-2-one, 7-hydroxy-6-(3-methyl-2-buten-1-yl)-

C14H14O3 (230.0943)


Demethylsuberosin, also known as 7-hydroxy-6-prenylcoumarin or 7-hydroxy-6-prenyl-1-benzopyran-2-one, is a member of the class of compounds known as 7-hydroxycoumarins. 7-hydroxycoumarins are coumarins that contain one or more hydroxyl groups attached to the C7 position the coumarin skeleton. Demethylsuberosin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Demethylsuberosin can be found in a number of food items such as rice, apple, black radish, and cloudberry, which makes demethylsuberosin a potential biomarker for the consumption of these food products. 7-demethylsuberosin is a hydroxycoumarin that is 7-hydroxycoumarin which is substituted at position 6 by a 3-methylbut-2-en-1-yl group. A natural product found in Citropsis articulata. It has a role as a plant metabolite. Demethylsuberosin is a natural product found in Prangos tschimganica, Limonia acidissima, and other organisms with data available. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Demethylsuberosin (7-Demethylsuberosin) is a coumarin compound isolated from Angelica gigas Nakai, and has anti-inflammatory activity[1]. Demethylsuberosin (7-Demethylsuberosin) is a coumarin compound isolated from Angelica gigas Nakai, and has anti-inflammatory activity[1].

   

Aegelinol

2-butenoic acid, 2-methyl-, (7S)-7,8-dihydro-8,8-dimethyl-2-oxo-2H,6H-benzo(1,2-b:5,4-b)dipyran-7-yl ester, (2Z)-

C14H14O4 (246.0892)


Decursinol is an organic heterotricyclic compound that is 7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-2-one substituted by a beta-hydroxy group at position 7 and two methyl groups at position 8. It is isolated from the roots of Angelica gigas and has been found to possess significant inhibitory activity against acetylcholinesterase enzyme (EC 3.1.1.7). It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an antineoplastic agent, an analgesic and a metabolite. It is an organic heterotricyclic compound, a delta-lactone, a secondary alcohol and a cyclic ether. Decursinol is a natural product found in Smyrniopsis aucheri, Phlojodicarpus villosus, and other organisms with data available. Aegelinol is found in fruits. Aegelinol is obtained from Aegle marmelos (bael fruit). obtained from Aegle marmelos (bael fruit). Aegelinol is found in fruits. D020536 - Enzyme Activators (±)-Decursinol is a potent FtsZ inhibitor. (±)-Decursinol inhibits B. anthracis FtsZ polymerization with an IC50 of 102 μM[1]. (±)-Decursinol is a potent FtsZ inhibitor. (±)-Decursinol inhibits B. anthracis FtsZ polymerization with an IC50 of 102 μM[1]. Decursinol, isolated from the roots of Angelica gigas, possesses antinociceptive effect with orally bioavailability. Decursinol possesses anti-tumor and anti-metastasis activity[1]. Decursinol, isolated from the roots of Angelica gigas, possesses antinociceptive effect with orally bioavailability. Decursinol possesses anti-tumor and anti-metastasis activity[1].

   

Nodakenetic

7H-Furo[3,2g][1]-benzopyran-7-one, (-2,3-dihydro-2-(1-hydroxy-1-hydroxymethylethyl)-, (R)

C14H14O4 (246.0892)


Nodakenetic, also known as (-)-marmesin or marmesin, (R)-isomer, is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Nodakenetic is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Nodakenetic can be found in wild celery, which makes nodakenetic a potential biomarker for the consumption of this food product. Nodakenetin is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin. Nodakenetin is a natural product found in Zanthoxylum beecheyanum, Melicope barbigera, and other organisms with data available. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity.

   

Columbianetin

2H-Furo[2,3-h]-1-benzopyran-2-one, 8,9-dihydro-8-(1-hydroxy-1-methylethyl)-, (S)-(+)-

C14H14O4 (246.0892)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins (S)-columbianetin is the (S)-(+)-enantiomer of columbianetin. It is an enantiomer of a (R)-columbianetin. Columbianetin is a natural product found in Campylotropis hirtella, Prangos tschimganica, and other organisms with data available. (+)-Columbianetin is an isomer of Columbianetin. Columbianetin is a phytoalexin associated with celery (Apium graveolens) resistance to pathogens during storage. Columbianetin exhibits excellent anti-fungal and anti-inflammatory activity[1][2]. (+)-Columbianetin is an isomer of Columbianetin. Columbianetin is a phytoalexin associated with celery (Apium graveolens) resistance to pathogens during storage. Columbianetin exhibits excellent anti-fungal and anti-inflammatory activity[1][2]. (+)-Columbianetin is an isomer of Columbianetin. Columbianetin is a phytoalexin associated with celery (Apium graveolens) resistance to pathogens during storage. Columbianetin exhibits excellent anti-fungal and anti-inflammatory activity[1][2]. (+)-Columbianetin is an isomer of Columbianetin. Columbianetin is a phytoalexin associated with celery (Apium graveolens) resistance to pathogens during storage. Columbianetin exhibits excellent anti-fungal and anti-inflammatory activity[1][2].

   

Polylimonene

1-Methyl-4-(1-methylethenyl)-or 1-methyl-4-isopropenyl-cyclohex-1-ene

C10H16 (136.1252)


Dipentene appears as a colorless liquid with an odor of lemon. Flash point 113 °F. Density about 7.2 lb /gal and insoluble in water. Hence floats on water. Vapors heavier than air. Used as a solvent for rosin, waxes, rubber; as a dispersing agent for oils, resins, paints, lacquers, varnishes, and in floor waxes and furniture polishes. Limonene is a monoterpene that is cyclohex-1-ene substituted by a methyl group at position 1 and a prop-1-en-2-yl group at position 4 respectively. It has a role as a human metabolite. It is a cycloalkene and a p-menthadiene. Limonene is a natural product found in Teucrium montanum, Xylopia aromatica, and other organisms with data available. Limonene, (+/-)- is a racemic mixture of limonene, a natural cyclic monoterpene and major component of the oil extracted from citrus rind with chemo-preventive and antitumor activities. The metabolites of DL-limonene, perillic acid, dihydroperillic acid, uroterpenol and limonene 1,2-diol are suggested to inhibit tumor growth through inhibition of p21-dependent signaling, induce apoptosis via the induction of the transforming growth factor beta-signaling pathway, inhibit post-translational modification of signal transduction proteins, result in G1 cell cycle arrest as well as cause differential expression of cell cycle- and apoptosis-related genes. Limonene is a metabolite found in or produced by Saccharomyces cerevisiae. A naturally-occurring class of MONOTERPENES which occur as a clear colorless liquid at room temperature. Limonene is the major component in the oil of oranges which has many uses, including as flavor and fragrance. It is recognized as safe in food by the Food and Drug Administration (FDA). See also: Cannabis sativa subsp. indica top (part of); Larrea tridentata whole (part of). Constituent of many essential oils. (±)-Limonene is found in many foods, some of which are common oregano, nutmeg, herbs and spices, and summer savory. Dipentene is found in carrot. Dipentene is a constituent of many essential oils

   

Guaiacol

Guaiacol, Pharmaceutical Secondary Standard; Certified Reference Material

C7H8O2 (124.0524)


O-methoxyphenol appears as colorless to amber crystals or liquid. Density (of solid) 1.129 g / cm3. Solidifies at 28 °C (82.4 °F), but may remain liquid for a long time even at a much lower temperature. Slightly water soluble. Soluble in aqueous sodium hydroxide. Used medicinally as an expectorant. Used, because of its anti-oxidant properties, as an anti-skinning agent for paints. Guaiacol is a monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. It has a role as an expectorant, a disinfectant, a plant metabolite and an EC 1.1.1.25 (shikimate dehydrogenase) inhibitor. It is functionally related to a catechol. Guaiacol is an agent thought to have disinfectant properties and used as an expectorant. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma. Guaiacol is a natural product found in Verbascum lychnitis, Castanopsis cuspidata, and other organisms with data available. Guaiacol is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. Guaiacol is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. Guaiacol is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. Guaiacol is also used in the preparation of synthetic vanillin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma. (A3556, A3559). 2-methoxyphenol is a metabolite found in or produced by Saccharomyces cerevisiae. An agent thought to have disinfectant properties and used as an expectorant. (From Martindale, The Extra Pharmacopoeia, 30th ed, p747) See also: Wood Creosote (part of); Tolu balsam (USP) (part of). Guaiacol is a phenolic compound with a methoxy group and is the monomethyl ether of catechol. Guaiacol is readily oxidized by the heme iron of peroxidases including the peroxidase of cyclooxygenase (COX) enzymes. It therefore serves as a reducing co-substrate for COX reactions. Guaiacol is a phenolic natural product first isolated from Guaiac resin and the oxidation of lignin. It is a yellowish aromatic oil that is now commonly derived from guaiacum or wood creosote. It is used medicinally as an expectorant, antiseptic, and local anesthetic. Guaiacol is used in traditional dental pulp sedation, and has the property of inducing cell proliferation; guaiacol is a potent scavenger of reactive oxygen radicals and its radical scavenging activity may be associated with its effect on cell proliferation. Guaiacol is also used in the preparation of synthetic vanillin. Guaiacol is also present in wood smoke, as a product of pyrolysis of lignin. Guaiacol has been found in the urine of patients with neuroblastoma and pheochromocytoma. (PMID 4344880, 16152729). Present in Parmesan cheese, tea and soybean. Flavouring ingredient. 2-Methoxyphenol is found in many foods, some of which are milk and milk products, asparagus, pepper (c. annuum), and wild celery. R - Respiratory system > R05 - Cough and cold preparations > R05C - Expectorants, excl. combinations with cough suppressants > R05CA - Expectorants A monomethoxybenzene that consists of phenol with a methoxy substituent at the ortho position. C254 - Anti-Infective Agent > C28394 - Topical Anti-Infective Agent C78273 - Agent Affecting Respiratory System > C29767 - Expectorant Guaiacol, a phenolic compound, inhibits LPS-stimulated COX-2 expression and NF-κB activation[1]. Anti-inflammatory activity[1]. Guaiacol, a phenolic compound, inhibits LPS-stimulated COX-2 expression and NF-κB activation[1]. Anti-inflammatory activity[1].

   

Cuminyl alcohol

InChI=1/C10H14O/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8,11H,7H2,1-2H3

C10H14O (150.1045)


Cuminol or Cuminyl alcohol, also known as p-cumin-7-ol or 4-Isopropylbenzyl alcohol, belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Monoterpenoids are terpenes that contain 10 carbon atoms and are comprised of two isoprene units. The biosynthesis of monoterpenes is known to occur mainly through the methyl-erythritol-phosphate (MEP) pathway in the plastids (PMID:7640522 ). Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of cyclic monoterpenes. GPP undergoes several cyclization reactions to yield a diverse number of cyclic arrangements. Cuminol is an extremely weak basic (essentially neutral) compound (based on its pKa). Cuminol is an alcohol derivative of p-Cymene. It exists as a clear, colorless liquid that is poorly soluble in water. Cuminol can be used as a food additive or as a cosmetic fragrance. It has a cumin, caraway or spicy, herbal aroma and a similar spicy, herbal or peppery taste. Cuminol is found naturally in a number of plants, spices and foods including cumin seed and cumin oils, caraway eucalyptus oils, thyme, sunflowers, tuermeric, guava fruit and other spices and essential oils. Cumin, a widely used spice, is known to have anti-diabetic properties and two of its phytochemicals: cuminol and cuminaldehyde appear to be among the most active components. Cuminol is a potent insulinotrophic molecule that can enhance insulin secretion by up to 4-fold (in rat islet cells) (PMID:23507295 ). It also exhibits strong beta-cell protective action (PMID:23507295 ). 4-isopropylbenzyl alcohol is a member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. It has a role as a fragrance, an insect repellent, a volatile oil component, a plant metabolite and a xenobiotic metabolite. It is a p-menthane monoterpenoid and a member of benzyl alcohols. It is functionally related to a p-cymene. 4-Isopropylbenzyl alcohol is a natural product found in Xylopia aromatica, Curcuma amada, and other organisms with data available. Flavouring ingredient. Isolated from oils of Cuminum cyminum (cumin). Cuminyl alcohol is found in many foods, some of which are sweet bay, sunflower, cumin, and herbs and spices. A member of the class of benzyl alcohols in which the hydrogen at position 4 on the phenyl ring of benzyl alcohol has been replaced by an isopropyl group. 4-Isopropylbenzyl alcohol is a chemical composition of the essential oils from the leaves and flowers of Camellia nitidissima. C. nitidissima possess multiple biological activities including antioxidant activity, anticancer activity, and cytotoxicity as well as inhibiting the formation of advanced glycation end-products[1]. 4-Isopropylbenzyl alcohol is a chemical composition of the essential oils from the leaves and flowers of Camellia nitidissima. C. nitidissima possess multiple biological activities including antioxidant activity, anticancer activity, and cytotoxicity as well as inhibiting the formation of advanced glycation end-products[1].

   

2-Methoxy-4-vinylphenol

2-METHOXY-4-VINYLPHENOL (STABILIZED WITH TBC)

C9H10O2 (150.0681)


2-methoxy-4-vinylphenol is a member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. It has a role as a pheromone, a flavouring agent and a plant metabolite. 2-Methoxy-4-vinylphenol is a natural product found in Coffea, Coffea arabica, and other organisms with data available. 4-Vinylguaiacol is a metabolite found in or produced by Saccharomyces cerevisiae. See also: Moringa oleifera leaf oil (part of). 2-Methoxy-4-vinylphenol is an aromatic substance used as a flavoring agent. It is one of the compounds responsible for the natural aroma of buckwheat. A member of the class of phenols that is guaiacol in which the hydrogen para- to the hydroxy group is replaced by a vinyl group. Responsible for off-flavour of old fruit in stored orange juice 2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2]. 2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2].

   
   

L-Serine

(2S)-2-amino-3-hydroxypropanoic acid

C3H7NO3 (105.0426)


Serine (Ser) or L-serine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-serine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Serine is found in all organisms ranging from bacteria to plants to animals. It is classified as a polar, uncharged (at physiological pH), aliphatic amino acid. In humans, serine is a nonessential amino acid that can be easily derived from glycine. A non-essential amino acid is an amino acid that can be synthesized from central metabolic pathway intermediates in humans and is not required in the diet. Like all the amino acid building blocks of protein and peptides, serine can become essential under certain conditions, and is thus important in maintaining health and preventing disease. L-Serine may be derived from four possible sources: dietary intake; biosynthesis from the glycolytic intermediate 3-phosphoglycerate; from glycine; and by protein and phospholipid degradation. Little data is available on the relative contributions of each of these four sources of l-serine to serine homoeostasis. It is very likely that the predominant source of l-serine will be very different in different tissues and during different stages of human development. In the biosynthetic pathway, the glycolytic intermediate 3-phosphoglycerate is converted into phosphohydroxypyruvate, in a reaction catalyzed by 3-phosphoglycerate dehydrogenase (3- PGDH; EC 1.1.1.95). Phosphohydroxypyruvate is metabolized to phosphoserine by phosphohydroxypyruvate aminotransferase (EC 2.6.1.52) and, finally, phosphoserine is converted into l-serine by phosphoserine phosphatase (PSP; EC 3.1.3.3). In liver tissue, the serine biosynthetic pathway is regulated in response to dietary and hormonal changes. Of the three synthetic enzymes, the properties of 3-PGDH and PSP are the best documented. Hormonal factors such as glucagon and corticosteroids also influence 3-PGDH and PSP activities in interactions dependent upon the diet. L-serine is the predominant source of one-carbon groups for the de novo synthesis of purine nucleotides and deoxythymidine monophosphate. It has long been recognized that, in cell cultures, L-serine is a conditional essential amino acid, because it cannot be synthesized in sufficient quantities to meet the cellular demands for its utilization. In recent years, L-serine and the products of its metabolism have been recognized not only to be essential for cell proliferation, but also to be necessary for specific functions in the central nervous system. The findings of altered levels of serine and glycine in patients with psychiatric disorders and the severe neurological abnormalities in patients with defects of L-serine synthesis underscore the importance of L-serine in brain development and function. (PMID 12534373). [Spectral] L-Serine (exact mass = 105.04259) and D-2-Aminobutyrate (exact mass = 103.06333) and 4-Aminobutanoate (exact mass = 103.06333) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. Dietary supplement. L-Serine is found in many foods, some of which are cold cut, mammee apple, coho salmon, and carrot. L-Serine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=56-45-1 (retrieved 2024-07-01) (CAS RN: 56-45-1). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Serine ((-)-Serine; (S)-Serine), one of the so-called non-essential amino acids, plays a central role in cellular proliferation. L-Serine ((-)-Serine; (S)-Serine), one of the so-called non-essential amino acids, plays a central role in cellular proliferation.

   

Phthalic acid

1,2-Benzenedicarboxylic acid

C8H6O4 (166.0266)


Phthalic acid is an aromatic dicarboxylic acid, with formula C6H4(COOH)2. Phthalic acid is used mainly in the form of the anhydride to produce other chemicals such as dyes, perfumes, saccharin, phthalates and many other useful products. Phthalic acid, when found in tissues or biofluids arises from exposure to these phthalate products. Phthalate is an environmental chemical of heightened public concern because reports of its potential risk to male reproductive health (PMID 16804814), being significantly associated with reduced sperm concentration to pesticide concentration in mens urine (PMID 16804812). Within the reproductive tract, the male is exquisitely vulnerable to the effects of anti-androgens during development due the reliance on the synthesis and action of androgens for the masculinization of the male reproductive tract. The ability of phthalates to suppress androgen synthesis during development and to induce testicular dysgenesis together with cryptorchidism and hypospadias has raised considerable concern. (PMID 15016950) [HMDB]. Phthalic acid is an aromatic dicarboxylic acid, with formula C6H4(COOH)2. Phthalic acid is used mainly in the form of the anhydride to produce other chemicals such as dyes, perfumes, saccharin, phthalates and many other useful products. Phthalic acid, when found in tissues or biofluids arises from exposure to these phthalate products. Phthalate is an environmental chemical of heightened public concern because reports of its potential risk to male reproductive health (PMID 16804814), being significantly associated with reduced sperm concentration to pesticide concentration in mens urine (PMID 16804812). Within the reproductive tract, the male is exquisitely vulnerable to the effects of anti-androgens during development due the reliance on the synthesis and action of androgens for the masculinization of the male reproductive tract. The ability of phthalates to suppress androgen synthesis during development and to induce testicular dysgenesis together with cryptorchidism and hypospadias has raised considerable concern. (PMID 15016950). CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3319; ORIGINAL_PRECURSOR_SCAN_NO 3316 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3316; ORIGINAL_PRECURSOR_SCAN_NO 3314 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3335; ORIGINAL_PRECURSOR_SCAN_NO 3333 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3324; ORIGINAL_PRECURSOR_SCAN_NO 3322 CONFIDENCE standard compound; INTERNAL_ID 1055; DATASET 20200303_ENTACT_RP_MIX508; DATA_PROCESSING MERGING RMBmix ver. 0.2.7; DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0; ORIGINAL_ACQUISITION_NO 3300; ORIGINAL_PRECURSOR_SCAN_NO 3298 KEIO_ID P080

   

L-Alanine

(2S)-2-aminopropanoic acid

C3H7NO2 (89.0477)


Alanine (Ala), also known as L-alanine is an alpha-amino acid. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon). Amino acids are organic compounds that contain amino (–NH2) and carboxyl (–COOH) functional groups, along with a side chain (R group) specific to each amino acid. L-alanine is one of 20 proteinogenic amino acids, i.e., the amino acids used in the biosynthesis of proteins. Alanine is found in all organisms ranging from bacteria to plants to animals. It is classified as an aliphatic, non-polar amino acid. In humans, alanine is a non-essential amino acid that can be easily made in the body from either the conversion of pyruvate or the breakdown of the dipeptides carnosine and anserine. Alanine can be also synthesized from branched chain amino acids such as valine, leucine, and isoleucine. Alanine is produced by reductive amination of pyruvate through a two-step process. In the first step, alpha-ketoglutarate, ammonia and NADH are converted by the enzyme known glutamate dehydrogenase to glutamate, NAD+ and water. In the second step, the amino group of the newly-formed glutamate is transferred to pyruvate by an aminotransferase enzyme, regenerating the alpha-ketoglutarate, and converting the pyruvate to alanine. The net result is that pyruvate and ammonia are converted to alanine. In mammals, alanine plays a key role in glucose–alanine cycle between tissues and liver. In muscle and other tissues that degrade amino acids for fuel, amino groups are collected in the form of glutamate by transamination. Glutamate can then transfer its amino group to pyruvate, a product of muscle glycolysis, through the action of alanine aminotransferase, forming alanine and alpha-ketoglutarate. The alanine enters the bloodstream and is transported to the liver. The alanine aminotransferase reaction takes place in reverse in the liver, where the regenerated pyruvate is used in gluconeogenesis, forming glucose which returns to the muscles through the circulation system. Alanine is highly concentrated in muscle and is one of the most important amino acids released by muscle, functioning as a major energy source. Plasma alanine is often decreased when the BCAA (branched-chain amino acids) are deficient. This finding may relate to muscle metabolism. Alanine is highly concentrated in meat products and other high-protein foods like wheat germ and cottage cheese. Alanine is an important participant as well as a regulator of glucose metabolism. Alanine levels parallel blood sugar levels in both diabetes and hypoglycemia, and alanine is reduced in both severe hypoglycemia and the ketosis of diabetes. Alanine is an important amino acid for lymphocyte reproduction and immunity. Alanine therapy has helped dissolve kidney stones in experimental animals. Normal alanine metabolism, like that of other amino acids, is highly dependent upon enzymes that contain vitamin B6. Alanine, like GABA, taurine, and glycine, is an inhibitory neurotransmitter in the brain (http://www.dcnutrition.com/AminoAcids/). L-Alanine. CAS Common Chemistry. CAS, a division of the American Chemical Society, n.d. https://commonchemistry.cas.org/detail?cas_rn=56-41-7 (retrieved 2024-07-01) (CAS RN: 56-41-7). Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0). L-Alanine is a non-essential amino acid, involved in sugar and acid metabolism, increases immunity, and provides energy for muscle tissue, brain, and central nervous system. L-Alanine is a non-essential amino acid, involved in sugar and acid metabolism, increases immunity, and provides energy for muscle tissue, brain, and central nervous system.

   

AdoMet

(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate

C15H22N6O5S (398.1372)


[Spectral] S-Adenosyl-L-methionine (exact mass = 398.13724) and L-Histidine (exact mass = 155.06948) were not completely separated on HPLC under the present analytical conditions as described in AC$XXX. Additionally some of the peaks in this data contains dimers and other unidentified ions. A - Alimentary tract and metabolism > A16 - Other alimentary tract and metabolism products > A16A - Other alimentary tract and metabolism products > A16AA - Amino acids and derivatives Acquisition and generation of the data is financially supported in part by CREST/JST. C26170 - Protective Agent > C275 - Antioxidant COVID info from COVID-19 Disease Map Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

Fluorene

2,2-Methylenebiphenyl

C13H10 (166.0782)


Fluorene, also known as diphenylenemethane or 9h-fluorene, is a member of the class of compounds known as fluorenes. Fluorenes are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene. Fluorene is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Fluorene can be found in corn, which makes fluorene a potential biomarker for the consumption of this food product. Fluorene is formally rated as an unfounded non-carcinogenic (IARC 3) potentially toxic compound. Fluorene , or 9H-fluorene, is a polycyclic aromatic hydrocarbon. It forms white crystals that exhibit a characteristic, aromatic odor similar to that of naphthalene. It is combustible. It has a violet fluorescence, hence its name. For commercial purposes it is obtained from coal tar. It is insoluble in water and soluble in many organic solvents . PAHs are carcinogens and have been associated with the increased risk of skin, respiratory tract, bladder, stomach, and kidney cancers. They may also cause reproductive effects and depress the immune system (L10) (T3DB). D009676 - Noxae > D002273 - Carcinogens

   

Propionic acid

propionate;Methylacetic acid

C3H6O2 (74.0368)


Propionic acid (PA) is an organic acid. It exists a clear liquid with a pungent and unpleasant smell somewhat resembling body odor. Propionic acid (PA) is widely used as an antifungal agent in food. It is present naturally at low levels in dairy products and occurs ubiquitously, together with other short-chain fatty acids (SCFA), in the gastro-intestinal tract of humans and other mammals as an end-product of the microbial digestion of carbohydrates. The metabolism of propionic acid begins with its conversion to propionyl coenzyme A, the usual first step in the metabolism of carboxylic acids. Since propionic acid has three carbons, propionyl-CoA cannot directly enter either beta oxidation or the citric acid cycles. In most vertebrates, propionyl-CoA is carboxylated to D-methylmalonyl-CoA, which is isomerised to L-methylmalonyl-CoA. Propionic acid has significant physiological activity in animals. Propionic acid is irritant but produces no acute systemic effects and has no demonstrable genotoxic potential (PMID 1628870). The human skin is host of several species of bacteria known as Propionibacteria, which are named after their ability to produce propionic acid. The most notable one is the Cutibacterium acnes (formerly known as Propionibacterium acnes), which lives mainly in the sebaceous glands of the skin and is one of the principal causes of acne. Propionic aciduria is one of the most frequent organic acidurias, a disease that comprise many various disorders. The outcome of patients born with Propionic aciduria is poor intellectual development patterns, with 60\\\% having an IQ less than 75 and requiring special education. Successful liver and/or renal transplantations, in a few patients, have resulted in better quality of life but have not necessarily prevented neurological and various visceral complications. These results emphasize the need for permanent metabolic follow-up whatever the therapeutic strategy (PMID 15868474). Decreased early mortality, less severe symptoms at diagnosis, and more favorable short-term neurodevelopmental outcome were recorded in patients identified through expanded newborn screening. (PMID 16763906)↵ When propionic acid is infused directly into rodents brains, it produces hyperactivity, dystonia, social impairment, perseveration and brain changes (e.g., innate neuroinflammation, glutathione depletion) that may be used as a means to model autism in rats. Propionic acid is a metabolite of Bacteroides, Clostridium, Dialister, Megasphaera, Phascolarctobacterium, Propionibacterium, Propionigenum, Salmonella, Selenomonas and Veillonella (https://www.mdpi.com/2311-5637/3/2/21). Propionic acid, also known as propionate or ethanecarboxylic acid, is a member of the class of compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Thus, propionic acid is considered to be a fatty acid lipid molecule. Propionic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Propionic acid can be found in a number of food items such as celery stalks, burbot, sapodilla, and dock, which makes propionic acid a potential biomarker for the consumption of these food products. Propionic acid can be found primarily in most biofluids, including feces, saliva, blood, and urine, as well as throughout most human tissues. Propionic acid exists in all living species, ranging from bacteria to humans. In humans, propionic acid is involved in a couple of metabolic pathways, which include propanoate metabolism and vitamin K metabolism. Propionic acid is also involved in few metabolic disorders, which include malonic aciduria, malonyl-coa decarboxylase deficiency, and methylmalonic aciduria due to cobalamin-related disorders. Moreover, propionic acid is found to be associated with propionic acidemia. Propionic acid is a non-carcinogenic (not listed by IARC) potentially toxic compound.

   

Galacturonic acid

2S,3R,4R,5S-tetrahydroxy-6-oxo-hexanoic acid

C6H10O7 (194.0427)


D-Glucuronic acid is an important intermediate isolated from many gums. D-Glucuronic acid and its derivative glucuronolactone are as a liver antidote in the prophylaxis of human health. D-Glucuronic acid has an anti-inflammatory effect for the skin[1]. D-Glucuronic acid is an important intermediate isolated from many gums. D-Glucuronic acid and its derivative glucuronolactone are as a liver antidote in the prophylaxis of human health. D-Glucuronic acid has an anti-inflammatory effect for the skin[1].

   

Myricitrin

5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

C21H20O12 (464.0955)


Myricitrin is a chemical compound. It can be isolated from the root bark of Myrica cerifera (Bayberry, a small tree native to North America). Myricetin 3-rhamnoside is found in many foods, some of which are common grape, black walnut, highbush blueberry, and lentils. Myricitrin is found in black walnut. Myricitrin is a chemical compound. It can be isolated from the root bark of Myrica cerifera (Bayberry, a small tree native to North America) Acquisition and generation of the data is financially supported in part by CREST/JST. [Raw Data] CB067_Myricitrin_pos_30eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_40eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_10eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_50eV_CB000029.txt [Raw Data] CB067_Myricitrin_pos_20eV_CB000029.txt [Raw Data] CB067_Myricitrin_neg_40eV_000020.txt [Raw Data] CB067_Myricitrin_neg_30eV_000020.txt [Raw Data] CB067_Myricitrin_neg_50eV_000020.txt [Raw Data] CB067_Myricitrin_neg_10eV_000020.txt [Raw Data] CB067_Myricitrin_neg_20eV_000020.txt Myricitrin is a major antioxidant flavonoid[1]. Myricitrin is a major antioxidant flavonoid[1].

   

Xanthyletin

8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one

C14H12O3 (228.0786)


Xanthyletin is a member of the class of compounds known as linear pyranocoumarins. Linear pyranocoumarins are organic compounds containing a pyran (or a hydrogenated derivative) linearly fused to a coumarin moiety. Xanthyletin is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Xanthyletin can be found in lemon, lime, mandarin orange (clementine, tangerine), and sweet orange, which makes xanthyletin a potential biomarker for the consumption of these food products.

   

Prenol

3-Methyl-2-butenyl alcohol

C5H10O (86.0732)


Prenol is found in blackcurrant. Prenol is a constituent of ylang-ylang and hop oils. Prenol is found in orange peel oil and various fruits e.g. orange, lemon, lime, grape, pineapple, purple passion fruit, loganberry etc. Prenol is a flavouring ingredient Constituent of ylang-ylang and hop oils. Found in orange peel oil and various fruits e.g. orange, lemon, lime, grape, pineapple, purple passion fruit, loganberry etc. Flavouring ingredient. 3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

1-Pentanol

N-Pentanol, 1-(13)C-labeled CPD

C5H12O (88.0888)


1-Pentanol, also known as butylcarbinol or 1-pentyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, 1-pentanol is considered to be a fatty alcohol lipid molecule. 1-Pentanol is an organic compound with the formula C5H12O. 1-Pentanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. All eight isomers of 1-Pentanol are known:; It is a colourless liquid of density 0.8247 g/cm3 (0 oC), boiling at 131.6 oC, slightly soluble in water, easily soluble in organic solvents. 1-Pentanol exists in all eukaryotes, ranging from yeast to humans. 1-Pentanol is a sweet, balsamic, and fusel tasting compound. 1-Pentanol can be found in a few different foods, such as black walnuts, common thymes, and tea and in a lower concentration in safflowers, highbush blueberries, and kohlrabis. 1-Pentanol has also been detected, but not quantified, in several different foods, such as corns, garden tomato (var.), allspices, cherry tomato, and evergreen blackberries. It possesses a characteristic strong smell and a sharp burning taste. The other amyl alcohols may be obtained synthetically. It is a solid that melts at 48 to 50 °C and boils at 112.3 °C. On passing its vapour through a red-hot tube, it decomposes with production of acetylene, ethylene, propylene, and other compounds. Of these, tertiary 1-Pentanol has been the most difficult to obtain, its synthesis having first been reported in 1891, by L. Tissier (Comptes Rendus, 1891, 112, p. 1065) by the reduction of a mixture of trimethyl acetic acid and trimethylacetyl chloride with sodium amalgam. It is oxidized by chromic acid to isovaleraldehyde, and it forms crystalline addition compounds with calcium chloride and tin(IV) chloride. When pure, it is nontoxic, while the impure product is toxic. Widely distributed in plant sources, e.g. peppermint oil, tomatoes, tea, potatoes. Flavouring ingredient

   

Isobutanol

Isobutyl alcohol, titanium (+4) salt

C4H10O (74.0732)


Isobutanol is an aliphatic alcohol. Isobutanol is a colorless, flammable, organic compound with a characteristic smell. Isobutanol is widely used in industry, as a solvent in chemical reactions, as well as being a useful starting material for organic synthesis. Isobutanol is a flammable liquid that should be stored and used in well-ventilated areas. It is moderately irritating to the skin and greatly irritating to the eyes, mucous membranes and respiratory tract. Exposure to high concentrations of its vapour can cause temporary narcosis. Isobutanol is occasionally found as a volatile component of urine and arises from gut microbial metabolism. Isobutanol is used as one of the markers to measure occupational exposure to a mixture of solvents. Aliphatic alcohols levels increase in both diabetes mellitus and insulin-dependent diabetes patients. (PMID:5556886, 2477620, 9143482, 7627316, 2288731). Isobutanol is a microbial metabolite found in Clostridium, Cupriavidus, Escherichia, Geobacillus, Saccharomyces and Synechococcus (PMID:19946322). Present in fusel oil, wines and spirits and produced by fermentation of carbohydrates. It is used in the manuf. of flavouring essences. 2-Methyl-1-propanol is found in many foods, some of which are white mustard, chinese cabbage, pummelo, and parsley.

   

Dibenzofuran

8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene

C12H8O (168.0575)


   

Ethyl acetate

Ethyl ester OF acetic acid

C4H8O2 (88.0524)


Ethyl acetate, also known as 1-acetoxyethane or acetic ester, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Ethyl acetate exists in all eukaryotes, ranging from yeast to humans. Ethyl acetate is a sweet, anise, and balsam tasting compound. Ethyl acetate is found, on average, in the highest concentration within a few different foods, such as milk (cow), pineapples, and sweet oranges and in a lower concentration in safflowers. Ethyl acetate has also been detected, but not quantified, in several different foods, such as alcoholic beverages, oxheart cabbages, agaves, chervils, ryes, and peach. It is used in artificial fruit essences. In the field of entomology, ethyl acetate is an effective asphyxiant for use in insect collecting and study. Because it is not hygroscopic, ethyl acetate also keeps the insect soft enough to allow proper mounting suitable for a collection. In a killing jar charged with ethyl acetate, the vapors will kill the collected (usually adult) insect quickly without destroying it. In organic and in natural products chemistry ethyl acetate is often used as a solvent for reactions or extractions. Ethyl acetate is a potentially toxic compound. Ethyl acetate, with regard to humans, has been found to be associated with several diseases such as perillyl alcohol administration for cancer treatment, crohns disease, nonalcoholic fatty liver disease, and pervasive developmental disorder not otherwise specified; ethyl acetate has also been linked to the inborn metabolic disorder celiac disease. Found in cereal crops, radishes, fruit juices, beer, wine, spirits etc. and produced by Anthemis nobilis (Roman chamomile) and Rubus subspecies It is used in artificial fruit essences. It is used as a solvent in the manufacture of modified hop extract and decaffeinated tea or coffeeand is also used for colour and inks used to mark fruit or vegetables

   

2-Furancarboxaldehyde

2-Furylaldehyde xypropane

C5H4O2 (96.0211)


2-furancarboxaldehyde, also known as furaldehyde or 2-formylfuran, is a member of the class of compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-furancarboxaldehyde is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-furancarboxaldehyde is a sweet, almond, and baked tasting compound and can be found in a number of food items such as coriander, cocoa bean, red raspberry, and rice, which makes 2-furancarboxaldehyde a potential biomarker for the consumption of these food products. 2-furancarboxaldehyde can be found primarily in feces and urine. 2-furancarboxaldehyde exists in all eukaryotes, ranging from yeast to humans. 2-Furancarboxaldehyde, also known as 2-furaldehyde or a-furole, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 2-Furancarboxaldehyde is found in allspice and it is also a flavour ingredient. 2-Furancarboxaldehyde is present in coffee, calamus, matsutake mushroom (Tricholoma matsutake), pumpkin, malt, peated malt, Bourbon vanilla, Lambs lettuce, pimento leaf and various fruits, e.g. apple, apricot, sweet cherry, morello cherry, orange, grapefruit, Chinese quince and a common constituent of essential oils. Furfural is an organic compound derived from a variety of agricultural byproducts, including corncobs, oat, wheat bran, and sawdust.

   

p-Cymene

1-Methyl-4-(1-methylethyl)-benzene

C10H14 (134.1095)


Cymene, or p-cymene also known as p-cymol or isopropyltoluene, is a naturally occurring aromatic organic compound. It is classified as a hydrocarbon related to a monoterpene. Its structure consists of a benzene ring para-substituted with a methyl group and an isopropyl group. It is insoluble in water, but miscible with ethanol and ether. Cymene is a constituent of a number of essential oils, most commonly the oil of cumin and thyme. There are two less common geometric isomers. o-Cymene, in which the alkyl groups are ortho-substituted, and m-cymene, in which they are meta-substituted. p-Cymene is the only natural isomer. Cymene is a common ligand for ruthenium. V. widely distributed in plant oils e.g. terpentine and citrus oils and many others. It is used in flavour industries. 1-Isopropyl-4-methylbenzene is found in many foods, some of which are green bell pepper, lemon balm, saffron, and sweet basil.

   

1-Hexadecanol

Normal primary hexadecyl alcohol

C16H34O (242.261)


Cetyl alcohol, also known as 1-hexadecanol and palmityl alcohol, is a solid organic compound and a member of the alcohol class of compounds. Its chemical formula is CH3(CH2)15OH. At room temperature, cetyl alcohol takes the form of a waxy white solid or flakes. It belongs to the group of fatty alcohols. With the demise of commercial whaling, cetyl alcohol is no longer primarily produced from whale oil, but instead either as an end-product of the petroleum industry, or produced from vegetable oils such as palm oil and coconut oil. Production of cetyl alcohol from palm oil gives rise to one of its alternative names, palmityl alcohol. Flavouring ingredient. Cetyl alcohol is found in many foods, some of which are rocket salad (sspecies), soft-necked garlic, bitter gourd, and kohlrabi. 1-Hexadecanol is a fatty alcohol, a lipophilic substrate. 1-Hexadecanol is a fatty alcohol, a lipophilic substrate.

   

Sulfur dioxide

Sulfur dioxide (so2) 10\\% by volume or more so2

O2S (63.9619)


Sulfur dioxide is a food preservative. Sanitising agent for food containers and fermentation equipment. Also used in foods as stabiliser, moisture control agent, flavour modifier and texturise Food preservative. Sanitising agent for food containers and fermentation equipmentand is) also used in foods as stabiliser, moisture control agent, flavour modifier and texturiser D004785 - Environmental Pollutants > D000393 - Air Pollutants

   

Thujopsene

(-)-thujopsene

C15H24 (204.1878)


A thujopsene that has (S,S,S)-configuration.

   

Pinocarveol

6,6-Dimethyl-3-hydroxy-2-methylenebicyclo(3.1.1)heptane

C10H16O (152.1201)


Flavouring ingredient. Pinocarveol is found in many foods, some of which are spearmint, wild celery, hyssop, and sweet bay. Pinocarveol is found in hyssop. Pinocarveol is a flavouring ingredien

   

Tridecanol

1-Tridecanol, trialuminum salt

C13H28O (200.214)


1-tridecanol is a long chain fatty alcohol with a C-13 carbon back bone. It was found to be the most effective for controlling cariogenic bacterium. [HMDB] 1-tridecanol is a long chain fatty alcohol with a C-13 carbon back bone. It was found to be the most effective for controlling cariogenic bacterium.

   

Ethylmethylacetic acid

DL-2-Methylbutyrate;�DL-2-Methylbutyric acid

C5H10O2 (102.0681)


Ethylmethylacetic acid, also known as alpha-methyl butyric acid or a-methyl butyrate, belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Ethylmethylacetic acid is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Ethylmethylacetic acid is a carboxylic acid found in low amounts in normal humans (PMID 3372640)

   

alpha-Bulnesene

3,8-dimethyl-5-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene

C15H24 (204.1878)


Constituent of guaiac wood oil (Bulnesia sarmienti). alpha-Bulnesene is found in many foods, some of which are pepper (spice), cottonseed, sweet basil, and herbs and spices. alpha-Bulnesene is found in cottonseed. alpha-Bulnesene is a constituent of guaiac wood oil (Bulnesia sarmienti).

   

Galacturonic acid

(2S,3R,4S,5R)-2,3,4,5-Tetrahydroxy-6-oxohexanoic acid

C6H10O7 (194.0427)


Galacturonic acid, also known as D-galacturonate or (2s,3r,4s,5r)-2,3,4,5-tetrahydroxy-6-oxohexanoate, belongs to glucuronic acid derivatives class of compounds. Those are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Galacturonic acid is soluble (in water) and a weakly acidic compound (based on its pKa). Galacturonic acid can be found in a number of food items such as sunflower, white mustard, okra, and date, which makes galacturonic acid a potential biomarker for the consumption of these food products. Galacturonic acid can be found primarily in feces. Galacturonic acid exists in all living species, ranging from bacteria to humans. D-Galacturonic acid is a sugar acid, an oxidized form of D-galactose. It is the main component of pectin, in which it exists as the polymer polygalacturonic acid. In its open form, it has an aldehyde group at C1 and a carboxylic acid group at C6. Other oxidized forms of D-galactose are D-galactonic acid (carboxylic group at C1) and meso-galactaric acid (mucic acid) (carboxylic groups at C1 and C6). It is also a uronic acid or hexuronic acid. Naturally occurring uronic acids are D-glucuronic acid, D-galacturonic acid, L-iduronic acid and D-mannuronic acid . Galactopyranuronic acid is the pyranose form of D-galacturonic acid. It is a conjugate acid of a D-galactopyranuronate. Galacturonic acid is a sugar acid, an oxidized form of d-galactose. It is the main component of pectin, in which it exists as the polymer polygalacturonic acid. In its open form, it has an aldehyde group at C1 and a carboxylic acid group at C6. Other oxidized forms of d-galactose are d-galactonic acid (carboxylic group at C1) and meso-galactaric acid (mucic acid) (carboxylic groups at C1 and C6). It is also a uronic acid or hexuronic acid. Naturally occurring uronic acids are d-glucuronic acid, d-galacturonic acid, l-iduronic acid and d-mannuronic acid. Galacturonic acid, also known as D-galacturonate or sodium pectate, belongs to the class of organic compounds known as glucuronic acid derivatives. Glucuronic acid derivatives are compounds containing a glucuronic acid moiety (or a derivative), which consists of a glucose moiety with the C6 carbon oxidized to a carboxylic acid. Galacturonic acid exists in all living species, ranging from bacteria to humans. Galacturonic acid has been found in flaxseeds. Galacturonic acid has also been detected, but not quantified in several different foods, such as common grapes, cocoa beans, roselles, cow milk, and figs. COVID info from clinicaltrial, clinicaltrials, clinical trial, clinical trials Corona-virus Coronavirus SARS-CoV-2 COVID-19 SARS-CoV COVID19 SARS2 SARS

   

(S)-Carvone

D-Carvone 2-Methyl-5-(1-methylethenyl)-2-cyclohexene-1-one

C10H14O (150.1045)


Carvone, with R and S isomers, also known as carvol or limonen-6-one, belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. p-Menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m-menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Carvone is a neutral compound. Carvone is a naturally occurring organic compound found in many essential oils but is most abundant in the oils from caraway seeds (Carum carvi), spearmint (Mentha spicata), and dill (PMID:27427817). Carvone is occasionally found as a component of biological fluids in normal individuals. Both carvones (R, S) are used in the food and flavor industry (http//doi:10.1016/j.foodchem.2005.01.003). R-carvone is also used in air freshening products and in essential oils used in aromatherapy and alternative medicine. Caraway was used for medicinal purposes by the ancient Romans, but carvone was probably not isolated as a pure compound until Varrentrapp obtained it in 1841 (PMID:5556886 , 2477620 ). Carvone may help in the management of diseases (PMID:30374904) and had been considered as an adjuvant for treatment of cancer patients (PMID:30087792) and patients with epilepsy (PMID:31239862). It also has been successfully used as a biopesticide (PMID:30250476). D-carvone appears as pale yellow or colorless liquid. (NTP, 1992) (+)-carvone is a carvone having (S) configuration. It is an enantiomer of a (-)-carvone. d-Carvone is a natural product found in Xylopia aromatica, Xylopia sericea, and other organisms with data available. See also: Caraway Oil (part of). A carvone having (S) configuration.

   

L-Threonine

D-(+)-Threonine

C4H9NO3 (119.0582)


An optically active form of threonine having L-configuration. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; AYFVYJQAPQTCCC_STSL_0105_Threonine_8000fmol_180506_S2_LC02_MS02_275; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. CONFIDENCE standard compound; INTERNAL_ID 10 DL-Threonine, an essential amino acid, has the potential to treat hypostatic leg ulceration[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1]. L-Threonine is a natural amino acid, can be produced by microbial fermentation, and is used in food, medicine, or feed[1].

   

GALACTURONIC ACID

2S,3R,4S,5R-tetrahydroxy-6-oxohexanoic acid

C6H10O7 (194.0427)


Acquisition and generation of the data is financially supported in part by CREST/JST.

   

1-Penten-3-one, 4-methyl-

1-Penten-3-one, 4-methyl-

C6H10O (98.0732)


   

Cnidin

4-[(3-Methyl-2-buten-1-yl)oxy]-7H-Furo[3,2-g][1]benzopyran-7-one; 7H-Furo[3,2-g][1]benzopyran-7-one, 4-[(3-methyl-2-butenyl)oxy]- (8CI,9CI); Isoimperatorin (6CI); 4-[(3-Methyl-2-buten-1-yl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one

C16H14O4 (270.0892)


Isoimperatorin is a member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. Isoimperatorin is a natural product found in Ferulago sylvatica, Prangos trifida, and other organisms with data available. Isoimperatorin is a tumor necrosis factor antagonist isolated from Glehniae root or from Poncirus trifoliate Raf (L579). Furocoumarins, are phototoxic and photocarcinogenic. They intercalate DNA and photochemically induce mutations. Furocoumarins are botanical phytoalexins found to varying extents in a variety of vegetables and fruits, notably citrus fruits. The levels of furocoumarins present in our diets, while normally well below that causing evident acute phototoxicity, do cause pharmacologically relevant drug interactions. Some are particularly active against cytochrome P450s. For example, in humans, bergamottin and dihydroxybergamottin are responsible for the grapefruit juice effect, in which these furanocoumarins affect the metabolism of certain drugs. See also: Angelica archangelica root (part of). A member of the class of psoralens that is psoralen substituted by a prenyloxy group at position 5. Isolated from Angelica dahurica and Angelica koreana, it acts as a acetylcholinesterase inhibitor. D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM. Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM.

   

Isomorellic acid

(2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0^{2,15}.0^{2,19}.0^{4,13}.0^{6,11}]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid

C33H36O8 (560.241)


Morellic acid is found in fruits. Morellic acid is from Garcinia morella (batuan Isomorellic acid is a member of pyranoxanthones. Morellic acid is isolated from Garcinia Morella with an antiangiogenic activity[1]. Morellic acid is isolated from Garcinia Morella with an antiangiogenic activity[1].

   

p-Hydroxyphenethyl trans-ferulate

2-Propenoic acid, 3-(4-hydroxy-3-methoxyphenyl)-, 2-(4-hydroxyphenyl)ethyl ester, (E)-; 4-Hydroxyphenethyl trans-ferulate

C18H18O5 (314.1154)


P-Hydroxyphenethyl trans-ferulate is a hydroxycinnamic acid. p-Hydroxyphenethyl trans-ferulate is a natural product found in Sida spinosa, Chaerophyllum hirsutum, and other organisms with data available. p-Hydroxyphenethyl trans-ferulate is found in herbs and spices. p-Hydroxyphenethyl trans-ferulate is a constituent of Oenanthe javanica (water dropwort). Constituent of Oenanthe javanica (water dropwort). p-Hydroxyphenethyl trans-ferulate is found in herbs and spices. p-Hydroxyphenethyl trans-ferulate has anti-hyperglycemic(yeast α-glucosidase,IC50 19.24 ± 1.73 μmol L-1), antioxidant, and anti-inflammatory activities[1]. p-Hydroxyphenethyl trans-ferulate shows inhibiting cancer preve p-Hydroxyphenethyl trans-ferulate has anti-hyperglycemic(yeast α-glucosidase,IC50 19.24 ± 1.73 μmol L-1), antioxidant, and anti-inflammatory activities[1]. p-Hydroxyphenethyl trans-ferulate shows inhibiting cancer preve

   

Tetradecanol

Myristyl Alcohol, Pharmaceutical Secondary Standard; Certified Reference Material

C14H30O (214.2297)


1-Tetradecanol, or commonly myristyl alcohol, is a straight-chain saturated fatty alcohol, with the molecular formula C14H30O. It is a white crystalline solid that is practically insoluble in water, soluble in diethyl ether, and slightly soluble in ethanol. 1-Tetradecanol may be prepared by the reduction of myristic acid or some fatty acid esters with reagents such as lithium aluminium hydride or sodium. As with other fatty alcohols, 1-tetradecanol is used as an ingredient in cosmetics such as cold creams for its emollient properties. It is also used as an intermediate in the chemical synthesis of other products such sulfated alcohol (Wikipedia). Tetradecanol is a colorless thick liquid (heated) with a faint alcohol odor. Solidifies and floats on water. (USCG, 1999) Tetradecan-1-ol is a long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1. It has a role as a plant metabolite, a volatile oil component and a pheromone. It is a long-chain primary fatty alcohol and a tetradecanol. 1-Tetradecanol is a natural product found in Mikania cordifolia, Hypericum hyssopifolium, and other organisms with data available. A long-chain fatty alcohol that is tetradecane substituted by a hydroxy group at position 1. Flavouring ingredient. 1-Tetradecanol is found in kohlrabi. 1-Tetradecanol, isolated from Myristica fragrans, is a straight-chain saturated fatty alcohol. 1-Tetradecanol possesses antibacterial and anti-inflammatory (periodontitis) activity[1]. 1-Tetradecanol, isolated from Myristica fragrans, is a straight-chain saturated fatty alcohol. 1-Tetradecanol possesses antibacterial and anti-inflammatory (periodontitis) activity[1].

   

Pentadecanol

InChI=1/C15H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h16H,2-15H2,1H

C15H32O (228.2453)


Pentadecanol is a C-15 fatty alcohol. Very long chain fatty alcohols (VLCFA), obtained from plant waxes and beeswax have been reported to lower plasma cholesterol in humans. They can be found in unrefined cereal grains, beeswax, and many plant-derived foods. Reports suggest that 5–20 mg per day of mixed C24–C34 alcohols, including octacosanol and triacontanol, lower low-density lipoprotein (LDL) cholesterol by 21\\\\%–29\\\\% and raise high-density lipoprotein cholesterol by 8\\\\%–15\\\\%. Wax esters are hydrolyzed by a bile salt-dependent pancreatic carboxyl esterase, releasing long chain alcohols and fatty acids that are absorbed in the gastrointestinal tract. Studies of fatty alcohol metabolism in fibroblasts suggest that very long chain fatty alcohols, fatty aldehydes, and fatty acids are reversibly inter-converted in a fatty alcohol cycle. The metabolism of these compounds is impaired in several inherited human peroxisomal disorders, including adrenoleukodystrophy and Sjögren-Larsson syndrome. Pentadecanol is a colorless liquid with a faint odor of alcohol. Floats on water. (USCG, 1999) Pentadecan-1-ol is a long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group It is a long-chain primary fatty alcohol and a pentadecanol. 1-Pentadecanol is a natural product found in Curcuma amada, Cichorium endivia, and other organisms with data available. A long-chain fatty alcohol that is pentadecane in which one of the terminal methyl hydrogens is replaced by a hydroxy group Pentadecanol is a C-15 fatty alcohol 1-Pentadecanol is a naturally occurring antiacne agent[1]. 1-Pentadecanol is a naturally occurring antiacne agent[1].

   

Isohexanol

InChI=1/C6H14O/c1-6(2)4-3-5-7/h6-7H,3-5H2,1-2H

C6H14O (102.1045)


4-methylpentan-1-ol is a primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. It has a role as a metabolite. It is a primary alcohol and an alkyl alcohol. 4-Methyl-1-pentanol is a natural product found in Vitis vinifera, Zanthoxylum schinifolium, and other organisms with data available. 4-Methyl-1-pentanol is a metabolite found in or produced by Saccharomyces cerevisiae. A primary alcohol that is pentan-1-ol bearing an additional methyl substituent at position 4. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].

   

Seselin

2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, .delta.-lactone

C14H12O3 (228.0786)


Seselin is a member of coumarins. It has a role as a metabolite. Seselin is a natural product found in Haplophyllum cappadocicum, Haplophyllum dshungaricum, and other organisms with data available. Constituent of Carum roxburghianum (Bishops weed). Seselin is found in many foods, some of which are sweet orange, herbs and spices, anise, and wild celery. Seselin is found in anise. Seselin is a constituent of Carum roxburghianum (Bishops weed) A natural product found in Citropsis articulata.

   

2-Methylpropanal

alpha -Methylpropionaldehyde

C4H8O (72.0575)


2-Methylpropanal, also known as isobutylaldehyde or isobutyral, belongs to the class of organic compounds known as short-chain aldehydes. These are aldehydes with a chain length between 2 and 5 carbon atoms. 2-Methylpropanal exists in all eukaryotes, ranging from yeast to humans. 2-Methylpropanal is an aldehydic, floral, and fresh tasting compound. 2-Methylpropanal is found, on average, in the highest concentration within milk (cow). 2-Methylpropanal has also been detected, but not quantified, in several different foods, such as greenthread tea, wheats, common grapes, other cereal products, and oxheart cabbages. Found in tea, beer, sake, brandy, fresh fruits (apple, banana, cherry etc.), breads, cooked pork, and spearmint oil

   

Diacetone alcohol

4-Hydroxy-2-keto-4-methylpentane

C6H12O2 (116.0837)


Diacetone alcohol is found in fruits. Diacetone alcohol is isolated from the arctic bramble Rubus arcticu Isolated from the arctic bramble Rubus arcticus. Diacetone alcohol is found in papaya and fruits.

   

Ligustilide

(3E)-3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

C12H14O2 (190.0994)


Constituent of Angelica subspecies Ligustilide is found in wild celery, lovage, and herbs and spices. Ligustilide is found in herbs and spices. Ligustilide is a constituent of Angelica specie

   

Pentylbenzene

N-Pentyl benzene

C11H16 (148.1252)


Pentylbenzene belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Pentylbenzene can be found in lovage and wild celery, which makes pentylbenzene a potential biomarker for the consumption of these food products. Pentylbenzene exists in all eukaryotes, ranging from yeast to humans. Pentylbenzene belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.

   

Linalyl acetate

3,7-Dimethyl-3-acetate(3R)-1,6-octadien-3-ol

C12H20O2 (196.1463)


Linalyl acetate, also known as 3,7-dimethylocta-1,6-dien-3-yl acetate, is a monoterpenoid that is the acetate ester of linalool. It forms a principal component of the essential oils from bergamot and lavender. It is an acetate ester and a monoterpenoid that derives from linalool. Linalyl acetate is isolated from numerous plants and essential oils, e.g. clary sage, lavender, lemon etc., and it is used as a flavouring ingredient. Synthetic linalyl acetate is sometimes used as an adulterant in essential oils to make them more marketable. Isolated from numerous plants and essential oils, e.g. clary sage, lavender, lemon etc. Flavouring ingredient Linalyl acetate is the principal components of many plant essential oils with potentially anti-inflammatory activity[1]. Linalyl acetate is the principal components of many plant essential oils with potentially anti-inflammatory activity[1].

   

Butyl heptanoate

Heptanoic acid, butyl ester

C11H22O2 (186.162)


Butyl heptanoate is found in pomes. Butyl heptanoate is a flavouring agent used in imitation fruit and beet flavouring. Butyl heptanoate is present in apples. Butyl heptanoate is a flavouring agent used in imitation fruit and beet flavouring. It is found in apples.

   

Tiglic aldehyde

Crotonaldehyde, 2-methyl-, (e)- (8ci)

C5H8O (84.0575)


Tiglic aldehyde is found in animal foods. Tiglic aldehyde is isolated from chives (Allium schoenoprasum). Also present in onion, tomato, cheeses, Scotch, spearmint oil, tangerine peel oil, cooked chicken and other foods. Tiglic aldehyde is a flavour ingredient trans-2-Methyl-2-butenal is an organic compound with the formula CH3CH=C(CH3)CHO. This colorless liquid is a building block in organic synthesis. It is an , -unsaturated aldehyde related to the better known crotonaldehyde Isolated from chives (Allium schoenoprasum)and is also present in onion, tomato, cheeses, Scotch, spearmint oil, tangerine peel oil, cooked chicken and other foods. Flavour ingredient

   

xi-p-Menth-3-ene

4-methyl-1-(propan-2-yl)cyclohex-1-ene

C10H18 (138.1408)


xi-p-Menth-3-ene is found in herbs and spices. xi-p-Menth-3-ene is isolated from thyme and peppermint oil. Isolated from thyme and peppermint oil. xi-p-Menth-3-ene is found in herbs and spices.

   

2,6-Dimethyl-2,4,6-octatriene

2,6-dimethyl-octa-2,4,6-triene

C10H16 (136.1252)


2,6-Dimethyl-2,4,6-octatriene belongs to the class of organic compounds known as alkatrienes. These are hydrocarbons that contain exactly three carbon-to-carbon double bonds.

   

2-Methylbutyl hexanoate

2-Methylbutyl hexanoic acid

C11H22O2 (186.162)


2-Methylbutyl hexanoate belongs to the family of Fatty Acid Esters. These are carboxylic ester derivatives of a fatty acid.

   

Isononane

Octane, 2-methyl- (8ci)(9ci)

C9H20 (128.1565)


Isononane is found in alcoholic beverages. Isononane is a major constituent of oil of Hypericum perforatum (St. Johns Wort

   

7-Methoxy-5-prenyloxycoumarin

7-methoxy-5-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

C15H16O4 (260.1049)


7-Methoxy-5-prenyloxycoumarin is found in citrus. 7-Methoxy-5-prenyloxycoumarin is isolated from lemon oil (Citrus limon). Isolated from lemon oil (Citrus limon). 5-Prenyloxy-7-methoxycoumarin is found in citrus.

   

Isobutyl isobutyrate

Propanoic acid, 2-methyl-, 2-methylpropyl ester

C8H16O2 (144.115)


Present in apricot, banana, melon, strawberry and other fruitsand is) also present in olive, myrtle berry or leaf, hop oil and white wines. Flavouring agent. Isobutyl isobutyrate is found in many foods, some of which are roman camomile, fruits, alcoholic beverages, and sweet bay. Isobutyl isobutyrate is found in alcoholic beverages. Isobutyl isobutyrate is present in apricot, banana, melon, strawberry and other fruits. Also present in olive, myrtle berry or leaf, hop oil and white wines. Isobutyl isobutyrate is a flavouring agent.

   

Butyl hexanoate

Butyl ester OF hexanoic acid

C10H20O2 (172.1463)


Present in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etcand is) also present in beer, apple brandy and plum wine. It is used in fruit flavourings. Butyl hexanoate is found in many foods, some of which are fruits, pomes, alcoholic beverages, and citrus. Butyl hexanoate is found in alcoholic beverages. Butyl hexanoate is present in fruits and berries, e.g. apricot, banana, orange, wine grapes, papaya etc. Also present in beer, apple brandy and plum wine. Butyl hexanoate is used in fruit flavourings.

   

2-Methyldecane

Decane, 2-methyl- (8ci)(9ci)

C11H24 (156.1878)


2-Methyldecane is found in herbs and spices. 2-Methyldecane is a constituent of Angelica species, Cicer arietinum (chickpea). Constituent of Angelica subspecies, Cicer arietinum (chickpea). 2-Methyldecane is found in herbs and spices and pulses.

   

Rosifoliol

[2R-(2alpha,4Abeta,8beta)]- 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol

C15H26O (222.1984)


Rosifoliol is found in fruits. Rosifoliol is a constituent of Rubus rosifolius (Mauritius raspberry) Constituent of Rubus rosifolius (Mauritius raspberry). Rosifoliol is found in fruits.

   

(S)-Nerolidol

3,7,11-Trimethyl-(Z)-(S)-(+)-1,6,10-dodecatrien-3-ol

C15H26O (222.1984)


(s)-nerolidol, also known as (6z)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol or nerolidol, (E)-isomer, is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units (s)-nerolidol is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). (s)-nerolidol is a mild, floral, and wax tasting compound found in ginger, hyssop, and pepper (spice), which makes (s)-nerolidol a potential biomarker for the consumption of these food products. (S)-Nerolidol is found in ginger. (S)-Nerolidol is a flavouring agent. (S)-Nerolidol is a constituent of Peru balsam and from many other source

   

Isopropyl hexanoate

Hexanoic acid, 1-methylethyl ester

C9H18O2 (158.1307)


Isopropyl hexanoate is found in fruits. Isopropyl hexanoate is present in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Isopropyl hexanoate is a flavouring ingredient. Present in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Flavouring ingredient. Isopropyl hexanoate is found in milk and milk products and fruits.

   

Isohexanol

2-Methyl-5-pentanol

C6H14O (102.1045)


Isohexanol, also known as 4-methylpentanol or isohexyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Isohexanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, isohexanol is considered to be a fatty alcohol lipid molecule. These are compounds comprising the primary alcohol functional group, with the general strucuture RCOH (R=alkyl, aryl). 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].

   

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

(1S,3R,4R,5R)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-1,4,5-trihydroxy-cyclohexanecarboxylic acid

C16H18O9 (354.0951)


   

1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-

1,9-Heptadecadiene-4,6-diyne-3,8-diol, (3S,8S,9Z)-

C17H24O2 (260.1776)


   

1(3H)-Isobenzofuranone, 3-butylidene-

3-butylidene-1,3-dihydro-2-benzofuran-1-one

C12H12O2 (188.0837)


   

Decursin

5,5-dimethyl-13-oxo-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,8,11-tetraen-6-yl 3-methylbut-2-enoate

C19H20O5 (328.1311)


   

3-Butylidene-4,5-dihydrophthalide

3-butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one

C12H14O2 (190.0994)


   

Alloocimene I

(4E,6E)-2,6-dimethylocta-2,4,6-triene

C10H16 (136.1252)


Alloocimene i, also known as alloocimene, (e,z)-isomer, is a member of the class of compounds known as acyclic monoterpenoids. Acyclic monoterpenoids are monoterpenes that do not contain a cycle. Thus, alloocimene i is considered to be a hydrocarbon lipid molecule. Alloocimene i can be found in wild celery, which makes alloocimene i a potential biomarker for the consumption of this food product.

   

(E)-Butylidene phthalide

(3Z)-3-butylidene-1,3-dihydro-2-benzofuran-1-one

C12H12O2 (188.0837)


(e)-butylidene phthalide, also known as 3-butylidene-1(3h)-isobenzofuranone, is a member of the class of compounds known as isobenzofuranones. Isobenzofuranones are compounds containing a 2-benzofuran moiety that carries an oxo group at the 1 position (e)-butylidene phthalide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (e)-butylidene phthalide can be found in wild celery, which makes (e)-butylidene phthalide a potential biomarker for the consumption of this food product. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

Pinocarvyl acetate

6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-yl acetate

C12H18O2 (194.1307)


Pinocarvyl acetate is a member of the class of compounds known as bicyclic monoterpenoids. Bicyclic monoterpenoids are monoterpenoids containing exactly 2 rings, which are fused to each other. Pinocarvyl acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pinocarvyl acetate can be found in wild celery, which makes pinocarvyl acetate a potential biomarker for the consumption of this food product.

   

Thujopsene

2,4a,8,8-tetramethyl-1H,4H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene

C15H24 (204.1878)


Thujopsene is a member of the class of compounds known as sesquiterpenoids. Sesquiterpenoids are terpenes with three consecutive isoprene units. Thujopsene can be found in lovage, which makes thujopsene a potential biomarker for the consumption of this food product. Thujopsene is found in the essential oil of a variety of conifers, in particular Juniperus cedrus and Thujopsis dolabrata in which it comprises around 2.2\\% of the weight of the heartwood .

   

trans-Allo-ocimene

(2E,4E,6E)-octa-2,4,6-triene

C8H12 (108.0939)


Trans-allo-ocimene is a member of the class of compounds known as alkatrienes. Alkatrienes are acyclic hydrocarbons that contain exactly three carbon-to-carbon double bonds. Trans-allo-ocimene can be found in common sage, sweet basil, and tarragon, which makes trans-allo-ocimene a potential biomarker for the consumption of these food products.

   

Palustrol

1,1,2,5-tetramethyl-octahydro-1aH-cyclopropa[e]azulen-4a-ol

C15H26O (222.1984)


Palustrol is a member of the class of compounds known as 5,10-cycloaromadendrane sesquiterpenoids. 5,10-cycloaromadendrane sesquiterpenoids are aromadendrane sesquiterpenoids that arise from the C5-C10 cyclization of the aromadendrane skeleton. Palustrol is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Palustrol can be found in cloves, which makes palustrol a potential biomarker for the consumption of this food product.

   

5-Ethenyl-2-methoxyphenol

5-Ethenyl-2-methoxyphenol

C9H10O2 (150.0681)


5-ethenyl-2-methoxyphenol is a member of the class of compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 5-ethenyl-2-methoxyphenol is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). 5-ethenyl-2-methoxyphenol can be found in bilberry and highbush blueberry, which makes 5-ethenyl-2-methoxyphenol a potential biomarker for the consumption of these food products.

   

butyl octanoate

Octanoic acid, butylester

C12H24O2 (200.1776)


Flavouring compound [Flavornet]

   

Palustrol

Palustrol

C15H26O (222.1984)


   
   

heptadec-8-ene

heptadec-8-ene

C17H34 (238.266)


   

Z-butylidenephthalide

Z-butylidenephthalide

C12H12O2 (188.0837)


   

3-METHYLNONANE

3-METHYLNONANE

C10H22 (142.1721)


   

2-Methoxyphenol

2-Methoxyphenol

C7H8O2 (124.0524)


   

3-Isopropylbenzaldehyde

3-Isopropylbenzaldehyde

C10H12O (148.0888)


   

Diosmin

5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one

C28H32O15 (608.1741)


Diosmin is a disaccharide derivative that consists of diosmetin substituted by a 6-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as an antioxidant and an anti-inflammatory agent. It is a glycosyloxyflavone, a rutinoside, a disaccharide derivative, a monomethoxyflavone and a dihydroxyflavanone. It is functionally related to a diosmetin. Chronic venous insufficiency is a common condition the western population. Compression and pharmacotherapy are frequently used to manage chronic venous insufficiency, improving circulation and symptoms of venous disease. Diosmin is a bioflavonoid isolated from various plants or synthesized from [hesperidin]. It is used for the improvement of capillary fragility or venous insufficiency, including chronic venous insufficiency (CVI) and hemorrhoids. Diosmin is widely available over-the-counter and demonstrates a favourable a favorable safety profile. Diosmin is a natural product found in Asyneuma argutum, Citrus hystrix, and other organisms with data available. A bioflavonoid that strengthens vascular walls. See also: Agathosma betulina leaf (part of). C - Cardiovascular system > C05 - Vasoprotectives > C05C - Capillary stabilizing agents > C05CA - Bioflavonoids C26170 - Protective Agent > C275 - Antioxidant > C306 - Bioflavonoid Diosmin is a flavonoid found in a variety of citrus fruits and also an agonist of the aryl hydrocarbon receptor (AhR). Diosmin is a flavonoid found in a variety of citrus fruits and also an agonist of the aryl hydrocarbon receptor (AhR).

   

3-Butylidene-1(3H)-isobenzofuranone

(3E)-3-butylidene-1,3-dihydro-2-benzofuran-1-one

C12H12O2 (188.0837)


(Z)-3-Butylidene-1(3H)-isobenzofuranone is found in herbs and spices. (Z)-3-Butylidene-1(3H)-isobenzofuranone is a constituent of Angelica glauca Flavouring ingredient. 3-Butylidene-1(3H)-isobenzofuranone is found in wild celery and lovage. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1]. 3-Butylidenephthalide (Butylidenephthalide) is a phthalic anhydride derivative identified in Ligusticum chuanxiong Hort, and has larvicidal activity (LC50 of 1.56 mg/g for Spodoptera litura larvae)[1].

   

2-METHYLNONANE

2-METHYLNONANE

C10H22 (142.1721)


   

BUTYL OCTANOATE

Octanoic acid, butylester

C12H24O2 (200.1776)


An octanoate ester obtained by the formal condensation of the carboxy group of octanoic acid with the hydroxy group of butanol.

   

Senkyunolide D

Senkyunolide D

C12H14O4 (222.0892)


   

Peucedanone

Peucedanone

C14H14O5 (262.0841)


A natural product found in Angelica gigas.

   

CYCLOPENTADECANONE

CYCLOPENTADECANONE

C15H28O (224.214)


   

ETHYL MANDELATE

ETHYL MANDELATE

C10H12O3 (180.0786)


D000890 - Anti-Infective Agents > D000892 - Anti-Infective Agents, Urinary > D008333 - Mandelic Acids

   

Xanthotoxin

9-methoxy-7H-furo[3,2-g]chromen-7-one

C12H8O4 (216.0423)


   

Myrtanyl acetate

Myrtanyl acetate

C12H20O2 (196.1463)


   

Aegelinol

12-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0³,⁸]tetradeca-1(10),2,6,8-tetraen-5-one

C14H14O4 (246.0892)


Aegelinol is a member of coumarins. Aegelinol is a natural product found in Phlojodicarpus villosus and Angelica gigas with data available. Aegelinol is found in fruits. Aegelinol is obtained from Aegle marmelos (bael fruit). obtained from Aegle marmelos (bael fruit). Aegelinol is found in fruits. (±)-Decursinol is a potent FtsZ inhibitor. (±)-Decursinol inhibits B. anthracis FtsZ polymerization with an IC50 of 102 μM[1]. (±)-Decursinol is a potent FtsZ inhibitor. (±)-Decursinol inhibits B. anthracis FtsZ polymerization with an IC50 of 102 μM[1].

   

Linalyl acetate

Linalyl acetate

C12H20O2 (196.1463)


Linalyl acetate is the principal components of many plant essential oils with potentially anti-inflammatory activity[1]. Linalyl acetate is the principal components of many plant essential oils with potentially anti-inflammatory activity[1].

   

Bergapten

Bergapten

C12H8O4 (216.0423)


D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins relative retention time with respect to 9-anthracene Carboxylic Acid is 0.998 D000893 - Anti-Inflammatory Agents D003879 - Dermatologic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.995 Acquisition and generation of the data is financially supported by the Max-Planck-Society IPB_RECORD: 2841; CONFIDENCE confident structure Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms. Bergapten is a natural anti-inflammatory and anti-tumor agent. Bergapten is inhibitory towards mouse and human CYP isoforms.

   

S-Adenosylmethionine

S-Adenosylmethionine

[C15H23N6O5S]+ (399.1451)


KEIO_ID A020; [MS2] KO008827 KEIO_ID A020

   

Nodakenin

(R)-2-(2-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)propan-2-yl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one

C20H24O9 (408.142)


Nodakenin is a furanocoumarin. Nodakenin is a natural product found in Hansenia forbesii, Rhodiola rosea, and other organisms with data available. Marmesin galactoside is a member of the class of compounds known as psoralens. Psoralens are organic compounds containing a psoralen moiety, which consists of a furan fused to a chromenone to for 7H-furo[3,2-g]chromen-7-one. Marmesin galactoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Marmesin galactoside can be found in herbs and spices, which makes marmesin galactoside a potential biomarker for the consumption of this food product. Nodakenin is a major coumarin glucoside in the root of Angelica decusiva. Nodakenin inhibits acetylcholinesterase (AChE) activity with an IC50 of 84.7 μM[1][2]. Nodakenin is a major coumarin glucoside in the root of Angelica decusiva. Nodakenin inhibits acetylcholinesterase (AChE) activity with an IC50 of 84.7 μM[1][2].

   

Methoxsalen

8-Methoxypsoralen

C12H8O4 (216.0423)


D - Dermatologicals > D05 - Antipsoriatics > D05B - Antipsoriatics for systemic use > D05BA - Psoralens for systemic use D - Dermatologicals > D05 - Antipsoriatics > D05A - Antipsoriatics for topical use > D05AD - Psoralens for topical use D019995 - Laboratory Chemicals > D007202 - Indicators and Reagents > D003432 - Cross-Linking Reagents D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins C274 - Antineoplastic Agent > C186664 - Cytotoxic Chemotherapeutic Agent > C2842 - DNA Binding Agent relative retention time with respect to 9-anthracene Carboxylic Acid is 0.910 C1420 - Photosensitizing Agent D003879 - Dermatologic Agents relative retention time with respect to 9-anthracene Carboxylic Acid is 0.909 Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor. Methoxsalen (8-Methoxypsoralen) is a furanocoumarin compound used in psoralen, used in studies of psoriasis, eczema, vitiligo and some sun-exposed cutaneous lymphomas, and is a P450 inhibitor.

   

L-alanine

L-alanine

C3H7NO2 (89.0477)


The L-enantiomer of alanine. L-Alanine is a non-essential amino acid, involved in sugar and acid metabolism, increases immunity, and provides energy for muscle tissue, brain, and central nervous system. L-Alanine is a non-essential amino acid, involved in sugar and acid metabolism, increases immunity, and provides energy for muscle tissue, brain, and central nervous system.

   

L-proline

PhosphoribosylformiminoAICAR-phosphate

C5H9NO2 (115.0633)


A human metabolite taken as a putative food compound of mammalian origin [HMDB] MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; ONIBWKKTOPOVIA_STSL_0035_Proline_2000fmol_180506_S2_LC02_MS02_282; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins. L-Proline is one of the twenty amino acids used in living organisms as the building blocks of proteins.

   

L-Valine

L-Valine

C5H11NO2 (117.079)


MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; KZSNJWFQEVHDMF_STSL_0100_Valine_8000fmol_180506_S2_LC02_MS02_131; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. L-Valine (Valine) is a new nonlinear semiorganic material[1]. L-Valine (Valine) is a new nonlinear semiorganic material[1].

   

L-Serine

L-Serine

C3H7NO3 (105.0426)


The L-enantiomer of serine. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; MTCFGRXMJLQNBG_STSL_0098_Serine_8000fmol_180430_S2_LC02_MS02_174; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. MS2 deconvoluted using CorrDec from all ion fragmentation data, MetaboLights identifier MTBLS1040; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I. L-Serine ((-)-Serine; (S)-Serine), one of the so-called non-essential amino acids, plays a central role in cellular proliferation. L-Serine ((-)-Serine; (S)-Serine), one of the so-called non-essential amino acids, plays a central role in cellular proliferation.

   

Umbelliferone

7-hydroxycoumarine

C9H6O3 (162.0317)


Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent. Umbelliferone (7-Hydroxycoumarin), a natural product of the coumarin family, is a fluorescing compound which can be used as a sunscreen agent.

   

propionic acid

propionic acid

C3H6O2 (74.0368)


A short-chain saturated fatty acid comprising ethane attached to the carbon of a carboxy group.

   

malonic acid

Propanedioic acid

C3H4O4 (104.011)


An alpha,omega-dicarboxylic acid in which the two carboxy groups are separated by a single methylene group.

   

phthalic acid

phthalic acid

C8H6O4 (166.0266)


A benzenedicarboxylic acid cosisting of two carboxy groups at ortho positions. MS2 deconvoluted using MS2Dec from all ion fragmentation data, MetaboLights identifier MTBLS1040; XNGIFLGASWRNHJ-UHFFFAOYSA-N_STSL_0220_ortho-Phthalic acid_8000fmol_190326_S2_LC02MS02_098; Spectrum acquired as described in Naz et al 2017 PMID 28641411. Preparation and submission to MassBank of North America by Chaleckis R. and Tada I.

   

FLUORENE

FLUORENE

C13H10 (166.0782)


   

Isoimperatorin

Isoimperatorin

C16H14O4 (270.0892)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Origin: Plant, Coumarins Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM. Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM.

   

Xanthyletin

Xanthyletin

C14H12O3 (228.0786)


   

1-Tetradecanol

Alcohols, C12-16

C14H30O (214.2297)


1-Tetradecanol, isolated from Myristica fragrans, is a straight-chain saturated fatty alcohol. 1-Tetradecanol possesses antibacterial and anti-inflammatory (periodontitis) activity[1]. 1-Tetradecanol, isolated from Myristica fragrans, is a straight-chain saturated fatty alcohol. 1-Tetradecanol possesses antibacterial and anti-inflammatory (periodontitis) activity[1].

   

4-Aminobutanoic acid

4-Aminobutanoic acid

C4H9NO2 (103.0633)


   

Prenol

4-01-00-02129 (Beilstein Handbook Reference)

C5H10O (86.0732)


3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

pentadecan-1-ol

pentadecan-1-ol

C15H32O (228.2453)


   

Pyraton

Diacetone alcohol [UN1148] [Flammable liquid]

C6H12O2 (116.0837)


   

Isononane

Octane, 2-methyl- (8ci)(9ci)

C9H20 (128.1565)


   

colforsin

3-butyl-1,3-dihydro-2-benzofuran-1-one

C12H14O2 (190.0994)


   

hydroxyphenethylferulate

2-(4-hydroxyphenyl)ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C18H18O5 (314.1154)


p-Hydroxyphenethyl trans-ferulate has anti-hyperglycemic(yeast α-glucosidase,IC50 19.24 ± 1.73 μmol L-1), antioxidant, and anti-inflammatory activities[1]. p-Hydroxyphenethyl trans-ferulate shows inhibiting cancer preve p-Hydroxyphenethyl trans-ferulate has anti-hyperglycemic(yeast α-glucosidase,IC50 19.24 ± 1.73 μmol L-1), antioxidant, and anti-inflammatory activities[1]. p-Hydroxyphenethyl trans-ferulate shows inhibiting cancer preve

   

7-methoxy-5-prenyloxycoumarin

7-methoxy-5-[(3-methylbut-2-en-1-yl)oxy]-2H-chromen-2-one

C15H16O4 (260.1049)


   

Aegelinol

12-hydroxy-13,13-dimethyl-4,14-dioxatricyclo[8.4.0.0^{3,8}]tetradeca-1(10),2,6,8-tetraen-5-one

C14H14O4 (246.0892)


(±)-Decursinol is a potent FtsZ inhibitor. (±)-Decursinol inhibits B. anthracis FtsZ polymerization with an IC50 of 102 μM[1]. (±)-Decursinol is a potent FtsZ inhibitor. (±)-Decursinol inhibits B. anthracis FtsZ polymerization with an IC50 of 102 μM[1].

   

Sulfur oxide

Sulfur dioxide (so2) 10\\% by volume or more so2

O2S (63.9619)


D004785 - Environmental Pollutants > D000393 - Air Pollutants

   

D-Nerolidol

3,7,11-Trimethyl-(Z)-(S)-(+)-1,6,10-dodecatrien-3-ol

C15H26O (222.1984)


   

Rosifoliol

[2R-(2alpha,4Abeta,8beta)]- 2,3,4,4a,5,6,7,8-octahydro-alpha,alpha,4a,8-tetramethyl-2-naphthalenemethanol

C15H26O (222.1984)


   

xi-p-Menth-3-ene

4-methyl-1-(propan-2-yl)cyclohex-1-ene

C10H18 (138.1408)


   

Isoundecane

Decane, 2-methyl- (8ci)(9ci)

C11H24 (156.1878)


   

Butyl caproate

Butyl ester OF hexanoic acid

C10H20O2 (172.1463)


   

Isobutyl isobutyrate

Isobutyl isobutyrate [UN2528] [Flammable liquid]

C8H16O2 (144.115)


   

Isopropyl caproate

Hexanoic acid, 1-methylethyl ester

C9H18O2 (158.1307)


   

Butyl heptoate

Heptanoic acid, butyl ester

C11H22O2 (186.162)


   

Undecan-3-ol

Undecan-3-ol

C11H24O (172.1827)


A secondary alcohol that is undecane substituted by a hydroxy group at position 3.

   

Pentadecan-2-ol

Pentadecan-2-ol

C15H32O (228.2453)


A secondary fatty alcohol that is pentadecane substituted by a hydroxy group at position 2.

   

4-Methyl-1-pentanol

4-Methyl-pentan-1-ol

C6H14O (102.1045)


4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1]. 4-Methyl-1-pentanol (Isohexanol) is a volatile aroma compound of red wine from cv. Kalecik Karasι[1].

   

2-Methylbutyl hexanoate

2-methyl butyl hexanoate

C11H22O2 (186.162)


   

FA 3:0

propionate;Methylacetic acid

C3H6O2 (74.0368)


   

FOH 16:0

3S,7S-dimethyl-tetradecan-2S-ol

C16H34O (242.261)


1-Hexadecanol is a fatty alcohol, a lipophilic substrate. 1-Hexadecanol is a fatty alcohol, a lipophilic substrate.

   

FOH 5:1

3-METHYL-3-BUTEN-1-OL

C5H10O (86.0732)


3-Methyl-2-buten-1-ol is an endogenous metabolite. 3-Methyl-2-buten-1-ol is an endogenous metabolite.

   

FOH 4:0

1-Hydroxymethylpropane

C4H10O (74.0732)


   

WE 11:0

2-methylpropyl heptanoate

C11H22O2 (186.162)


   

SFE 9:0

N-caproic acid isopropyl ester

C9H18O2 (158.1307)


   

SFE 11:0

Octanoic acid,1-methylethyl ester

C11H22O2 (186.162)


   

SFE 10:0

n-Caproic acid n-butyl ester

C10H20O2 (172.1463)


A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1]. Octyl acetate is one of major components of essential oils in the vittae, or oil tubes, of the wild parsnip (Pastinaca sativa). Octyl acetate has antioxidant activity[1].

   

4-Hydroxy-4-methylpentan-2-one

4-Hydroxy-4-methylpentan-2-one

C6H12O2 (116.0837)


   

P-CYMENE

P-CYMENE

C10H14 (134.1095)


A monoterpene that is toluene substituted by an isopropyl group at position 4.

   

6-UNDECANOL

6-UNDECANOL

C11H24O (172.1827)


   

2-METHYLDECANE

2-METHYLDECANE

C11H24 (156.1878)


   

piperidine-2-carboxylic acid

piperidine-2-carboxylic acid

C6H11NO2 (129.079)


   

Cyclohexene, 4-methyl-1-(1-methylethyl)-

Cyclohexene, 4-methyl-1-(1-methylethyl)-

C10H18 (138.1408)


   

6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate

6,6-Dimethyl-2-methylenebicyclo[3.1.1]hept-3-yl acetate

C12H18O2 (194.1307)


   

Cymol

InChI=1\C10H14\c1-8(2)10-6-4-9(3)5-7-10\h4-8H,1-3H

C10H14 (134.1095)


   

Fural

5-17-09-00292 (Beilstein Handbook Reference)

C5H4O2 (96.0211)


   

25249-06-3

(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-keto-hexanoic acid

C6H10O7 (194.0427)


   

Acetidin

Ethyl acetate [UN1173] [Flammable liquid]

C4H8O2 (88.0524)


   

Lanette K

(C14-C22) and (C16-C22)Unsaturated alkylalcohol

C14H30O (214.2297)


1-Tetradecanol, isolated from Myristica fragrans, is a straight-chain saturated fatty alcohol. 1-Tetradecanol possesses antibacterial and anti-inflammatory (periodontitis) activity[1]. 1-Tetradecanol, isolated from Myristica fragrans, is a straight-chain saturated fatty alcohol. 1-Tetradecanol possesses antibacterial and anti-inflammatory (periodontitis) activity[1].

   

AI3-30983

Caprylic acid n-butyl ester

C12H24O2 (200.1776)


   

LS-2530

3-06-00-04981 (Beilstein Handbook Reference)

C9H10O2 (150.0681)


2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2]. 2-Methoxy-4-vinylphenol (2M4VP), a naturally Germination inhibitor, exerts potent anti-inflammatory effects[1][2].

   

482-45-1

7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3-methyl-2-butenyl)oxy)-

C16H14O4 (270.0892)


D011838 - Radiation-Sensitizing Agents > D017319 - Photosensitizing Agents > D011564 - Furocoumarins Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM. Isoimperatorin is a methanolic extract of the roots of Angelica dahurica shows significant inhibitory effects on acetylcholinesterase (AChE) with the IC50 of 74.6 μM.

   

Marmesin

7H-Furo[3,2g][1]-benzopyran-7-one, (-2,3-dihydro-2-(1-hydroxy-1-hydroxymethylethyl)-, (R)

C14H14O4 (246.0892)


Nodakenetin is a marmesin with R-configuration. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is an enantiomer of a (+)-marmesin. Nodakenetin is a natural product found in Zanthoxylum beecheyanum, Melicope barbigera, and other organisms with data available. A marmesin with R-configuration. (+)-marmesin is a marmesin. It is an enantiomer of a nodakenetin. Marmesin is a natural product found in Coronilla scorpioides, Clausena dunniana, and other organisms with data available. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. Nodakenetin, isolated from Angelica decursiva, possesses antioxidant anti-inflammatory activities. Nodakenetin has the potential to be an antiarthritic and nerve tonic[1][2]. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity. S-(+)-Marmesin is a natural coumarin, exhibiting COX-2/5-LOX dual inhibitory activity.